rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0915 |
| Compound Name: | rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(3-phenyl-1H-pyrazol-4-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 445.58 |
| Molecular Formula: | C22 H31 N5 O3 S |
| Smiles: | CS(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)Cc1c[nH]nc1c1ccccc1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1599 |
| logD: | -0.1635 |
| logSw: | -2.3667 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 85.208 |
| InChI Key: | UFXPKGOXBCMEFV-UXHICEINSA-N |