rel-(8aR,12aS)-1-acetyl-4-(pyridine-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-acetyl-4-(pyridine-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-acetyl-4-(pyridine-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0443 |
| Compound Name: | rel-(8aR,12aS)-1-acetyl-4-(pyridine-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 358.44 |
| Molecular Formula: | C19 H26 N4 O3 |
| Smiles: | CC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1ccccn1)=O)=O |
| Stereo: | RELATIVE |
| logP: | 0.0295 |
| logD: | 0.0295 |
| logSw: | -1.852 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.752 |
| InChI Key: | TWCNFCJHHZJGQK-WBVHZDCISA-N |