rel-(9aR,12aS)-1-acetyl-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-acetyl-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-acetyl-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0099 |
| Compound Name: | rel-(9aR,12aS)-1-acetyl-5-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 439.56 |
| Molecular Formula: | C24 H33 N5 O3 |
| Smiles: | CC(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)Cc1c[nH]nc1c1ccc(cc1)OC)=O |
| Stereo: | RELATIVE |
| logP: | 1.2215 |
| logD: | -0.6991 |
| logSw: | -2.3294 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 77.888 |
| InChI Key: | KXSMPWOLGJQPJN-YADHBBJMSA-N |