rel-(8aR,12aS)-1-(methanesulfonyl)-4-[(thiophen-2-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methanesulfonyl)-4-[(thiophen-2-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methanesulfonyl)-4-[(thiophen-2-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0708 |
| Compound Name: | rel-(8aR,12aS)-1-(methanesulfonyl)-4-[(thiophen-2-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 413.56 |
| Molecular Formula: | C18 H27 N3 O4 S2 |
| Smiles: | CS(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(Cc1cccs1)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.5573 |
| logD: | 0.5573 |
| logSw: | -2.284 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.059 |
| InChI Key: | YQUKCRJEFAODTH-CVEARBPZSA-N |