rel-(8aR,12aS)-1-(methanesulfonyl)-4-(thiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(thiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(thiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0763 |
| Compound Name: | rel-(8aR,12aS)-1-(methanesulfonyl)-4-(thiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 399.53 |
| Molecular Formula: | C17 H25 N3 O4 S2 |
| Smiles: | CS(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1cccs1)=O)(=O)=O |
| Stereo: | RELATIVE |
| logP: | 0.8632 |
| logD: | 0.8632 |
| logSw: | -2.3629 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.586 |
| InChI Key: | JZGVJULVHDQLQI-KGLIPLIRSA-N |