rel-(6R,9S)-2-benzyl-11-[(1H-pyrazol-1-yl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Chemical Structure Depiction of
rel-(6R,9S)-2-benzyl-11-[(1H-pyrazol-1-yl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-2-benzyl-11-[(1H-pyrazol-1-yl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Compound characteristics
| Compound ID: | SA13-0854 |
| Compound Name: | rel-(6R,9S)-2-benzyl-11-[(1H-pyrazol-1-yl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 378.43 |
| Molecular Formula: | C20 H22 N6 O2 |
| Smiles: | C1C[C@@H]2CN3C(C[C@H]1N2C(Cn1cccn1)=O)=NN(Cc1ccccc1)C3=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.5128 |
| logD: | 0.5128 |
| logSw: | -1.491 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 63.044 |
| InChI Key: | RREOKVMWVDXBGA-UHFFFAOYSA-N |