rel-(8aR,12aS)-1-(methanesulfonyl)-4-(quinoline-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(quinoline-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(quinoline-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0755 |
| Compound Name: | rel-(8aR,12aS)-1-(methanesulfonyl)-4-(quinoline-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 444.55 |
| Molecular Formula: | C22 H28 N4 O4 S |
| Smiles: | CS(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1ccc2ccccc2n1)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4455 |
| logD: | 1.4455 |
| logSw: | -2.5871 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.899 |
| InChI Key: | XILAKDHMPHBGGY-XLIONFOSSA-N |