rel-(8aR,12aS)-1-acetyl-4-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-acetyl-4-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-acetyl-4-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0407 |
| Compound Name: | rel-(8aR,12aS)-1-acetyl-4-{5-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,2-oxazole-3-carbonyl}dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 442.52 |
| Molecular Formula: | C22 H30 N6 O4 |
| Smiles: | CC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1cc(Cn2cc(C)cn2)on1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.3622 |
| logD: | 0.3622 |
| logSw: | -1.9078 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 94.187 |
| InChI Key: | OXTMJBAINIMHTN-QUCCMNQESA-N |