rel-(8aR,12aS)-1-(methanesulfonyl)-4-(5-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(5-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(5-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0751 |
| Compound Name: | rel-(8aR,12aS)-1-(methanesulfonyl)-4-(5-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 413.56 |
| Molecular Formula: | C18 H27 N3 O4 S2 |
| Smiles: | Cc1ccc(C(N2CCNC([C@H]3CCCC[C@H]3N(CC2)S(C)(=O)=O)=O)=O)s1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.499 |
| logD: | 1.499 |
| logSw: | -2.5634 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.586 |
| InChI Key: | XABMXNYYANHRQA-CABCVRRESA-N |