rel-(8aR,12aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0784 |
| Compound Name: | rel-(8aR,12aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 426.53 |
| Molecular Formula: | C19 H30 N4 O5 S |
| Smiles: | Cc1c(CC(N2CCNC([C@H]3CCCC[C@H]3N(CC2)S(C)(=O)=O)=O)=O)c(C)on1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.115 |
| logD: | 0.115 |
| logSw: | -2.1131 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 95.079 |
| InChI Key: | JABQGCFQVQPVMO-WBVHZDCISA-N |