C41hxx9no6 1-pyrrolidecare-9-ylmthyl sauer, 2 - [4-Methodylom) Phenylm)
| Schlëssel kierperlech Eegeschafte | Wäert | Bedingchmëttel |
| Molekular Gewiicht | 641.75 | - |
| Kachpunkt (virausgesot) | 768,7 ± 60.0 ° C | Press: 760 Torr |
| Dicht (virausgesot) | 1.237 ± 0.06 g / cm3 | Trëpp: 20 ° C; Press: 760 Torr |
| pka (virausgesot) | 14,50 ± 0.40 | Meescht sauer Tempo: 25 ° C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7
Isomeric SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6)C7=CC=CC=C7
Inchi
Inchi = 1S / C41h39no6 / C15-33--20,3) 25-41) 41 (28-18-28,30-22,30-22,30-22,00-29-30) 48-26-31-24-32 (431-33) 41) 40 (28-18-29,00-22,30-22,30-22,00-29-30) 48-26-31-24-32 (435-33) 41) 40 ( 44) 47-279-37-14-6-12-35 (37) 36-13-7-38 (36) 39 / H3-23.3,39,39,1-2h3 / T31-, 32 - / M0 / S1-9-
Inchi Schlëssel
Qpxskgjqebdwes-ajqtzopksa-n
2 aner Nimm fir dës Substanz
1-pyrrolidinecarboxyshäure, 2 - [[[4-Methodicylylyl) Phenylomyl] - 9h -fluren-9-ylomethyl (2s, 4R) -2 - [[[4-Methodyphyl) Phenylethoxy] -4-Hyrouxy
| Eegeschafte verfügbar |
| Biologesch |
| Chemeschen |
| Dicht |
| Lipinski |
| Struktur verbonnen |
| Thermesch |
Biologesch
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 1; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 2; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 3; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 4; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 5; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 6; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 7; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 8; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | pH 9; Temp: 25 ° C | (1) ACD |
| BIKOCONSENTRATIOUN FIELD | 1.00 x 106 | ph 10; Temp: 25 ° C | (1) ACD |
(1) berechent mat fortgeschratt Chimite Entwécklung (Acd / Labs) Software V1102 (© 1994-2023 ACD / Labs)
Chemeschen
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Kokéieren | 7.70 x 105 | pH 1; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 2; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 3; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 4; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 5; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 6; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 7; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 8; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | pH 9; Temp: 25 ° C | (1) ACD |
| Kokéieren | 7.70 x 105 | ph 10; Temp: 25 ° C | (1) ACD |
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Aloggenlogt | 8.29 | pH 1; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 2; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 3; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 4; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 5; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 6; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 7; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 8; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | pH 9; Temp: 25 ° C | (1) ACD |
| Aloggenlogt | 8.29 | ph 10; Temp: 25 ° C | (1) ACD |
| AloggenO Aloggen | 8.289 ± 0.729 | Temp: 25 ° C | (1) ACD |
| Mass intrinsesch Solubilitéit | 4.7 x 10-6 g / l | Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 1; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 2; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 3; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 4; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 5; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 6; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 7; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 8; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | pH 9; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | ph 10; Temp: 25 ° C | (1) ACD |
| Massebelibilitéit | 4.7 x 10-6 g / l | Ongebrach Waasser ph 7.00; Temp: 25 ° C | (1) ACD |
| Molar intrinsesch Solubilitéit | 7.3 x 10-9 Mol / l | Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 1; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 2; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 3; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 4; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 5; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 6; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 7; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 8; Temp: 25 ° C | (1) ACD |
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | pH 9; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | ph 10; Temp: 25 ° C | (1) ACD |
| Molar sublabilitéit | 7.3 x 10-9 Mol / l | Ongebrach Waasser ph 7.00; Temp: 25 ° C | (1) ACD |
| Molekular Gewiicht | 641.75 | ||
| paka | 14,50 ± 0.40 | Meescht sauer Tempo: 25 ° C | (1) ACD |
| paka | -3.24 ± 0,60 | Déi meescht Basis Tempo: 25 ° C | (1) ACD |
| Vapor Drock | 7.42 X 10-25 Torr | Temp: 25 ° C | (1) ACD |
(1) berechent mat fortgeschratt Chimite Entwécklung (Acd / Labs) Software V1102 (© 1994-2023 ACD / Labs)
Dicht
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Dicht | 1.237 ± 0.06 g / cm3 | Trëpp: 20 ° C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 518.4 ± 3,0 cm3 / mol | Trëpp: 20 ° C; Press: 760 Torr | (1) ACD |
(1) berechent mat fortgeschratt Chimite Entwécklung (Acd / Labs) Software V1102 (© 1994-2023 ACD / Labs)
Lipinski
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Fräi rotativ Obligatiounen | 12 | (1) ACD | |
| H Akzeptoren | 7 | (1) ACD | |
| H Donateuren | 1 | (1) ACD | |
| H Spender / Acceptor Zomm | 8 | (1) ACD | |
| AloggenO Aloggen | 8.289 ± 0.729 | Temp: 25 ° C | (1) ACD |
| Molekular Gewiicht | 641.75 |
(1) berechent mat fortgeschratt Chimite Entwécklung (Acd / Labs) Software V1102 (© 1994-2023 ACD / Labs)
Struktur verbonnen
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Polarfläch | 77.5 A2 | (1) ACD | |
(1) berechent mat fortgeschratt Chimite Entwécklung (Acd / Labs) Software V1102 (© 1994-2023 ACD / Labs)
Thermesch
| Prowalange | Wäert | Bedingchmëttel | Quellatioun |
| Kachendepunkt | 768,7 ± 60.0 ° C | Press: 760 Torr | (1) ACD |
| Enthalpie vu Vaporization | 117.42 ± 3.0 KJ / MOL | Press: 760 Torr | (1) ACD |
| Flash Point | 418.7 ± 32.9 ° C | (1) ACD |
(1) berechent mat fortgeschratt Chimite Entwécklung (Acd / Labs) Software V1102 (© 1994-2023 ACD / Labs)
Spektre verfügbar
1h nmr
13c nmr
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