rel-(8aR,12aS)-1-acetyl-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-acetyl-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-acetyl-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0411 |
| Compound Name: | rel-(8aR,12aS)-1-acetyl-4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 375.47 |
| Molecular Formula: | C19 H29 N5 O3 |
| Smiles: | CC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1cc(C)nn1C)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | -0.5422 |
| logD: | -0.5423 |
| logSw: | -1.742 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 72.026 |
| InChI Key: | ZAQXUFGKXGFFDQ-CVEARBPZSA-N |