rel-(8aR,12aS)-4-(2,4-dimethylbenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-(2,4-dimethylbenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-(2,4-dimethylbenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0709 |
| Compound Name: | rel-(8aR,12aS)-4-(2,4-dimethylbenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 421.56 |
| Molecular Formula: | C21 H31 N3 O4 S |
| Smiles: | Cc1ccc(C(N2CCNC([C@H]3CCCC[C@H]3N(CC2)S(C)(=O)=O)=O)=O)c(C)c1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.7514 |
| logD: | 1.7514 |
| logSw: | -2.854 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.568 |
| InChI Key: | OESFVTNAWGNJLH-MOPGFXCFSA-N |