rel-(8aR,12aS)-4-[(3-fluorophenyl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-[(3-fluorophenyl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-[(3-fluorophenyl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0707 |
| Compound Name: | rel-(8aR,12aS)-4-[(3-fluorophenyl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 425.52 |
| Molecular Formula: | C20 H28 F N3 O4 S |
| Smiles: | CS(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(Cc1cccc(c1)F)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1738 |
| logD: | 1.1738 |
| logSw: | -2.4192 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.04 |
| InChI Key: | MQKXMANWKLVZAY-MSOLQXFVSA-N |