rel-(8aR,12aS)-1-(methanesulfonyl)-4-(4-methoxy-2-methylbenzoyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(4-methoxy-2-methylbenzoyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methanesulfonyl)-4-(4-methoxy-2-methylbenzoyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0789 |
| Compound Name: | rel-(8aR,12aS)-1-(methanesulfonyl)-4-(4-methoxy-2-methylbenzoyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 437.56 |
| Molecular Formula: | C21 H31 N3 O5 S |
| Smiles: | Cc1cc(ccc1C(N1CCNC([C@H]2CCCC[C@H]2N(CC1)S(C)(=O)=O)=O)=O)OC |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2982 |
| logD: | 1.2982 |
| logSw: | -2.5625 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.112 |
| InChI Key: | PSFLEKMJSCBGKK-MOPGFXCFSA-N |