rel-(5aR,7S,8aR)-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-(methanesulfonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,7S,8aR)-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-(methanesulfonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
rel-(5aR,7S,8aR)-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-(methanesulfonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
Compound characteristics
| Compound ID: | SB46-0795 |
| Compound Name: | rel-(5aR,7S,8aR)-7-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-4-(methanesulfonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one |
| Molecular Weight: | 448.58 |
| Molecular Formula: | C22 H32 N4 O4 S |
| Smiles: | Cc1cccc(c1C)N1CCN(CC1)C([C@H]1C[C@@H]2CN(CC(N[C@@H]2C1)=O)S(C)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.7367 |
| logD: | 1.7366 |
| logSw: | -2.521 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.316 |
| InChI Key: | FTVHNPYSXRYJDZ-GBESFXJTSA-N |