rel-(6R,9S)-2-benzyl-11-(pyrimidine-4-carbonyl)-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-(pyrimidine-4-carbonyl)-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-(pyrimidine-4-carbonyl)-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: | SA13-0807 |
| Compound Name: | rel-(6R,9S)-2-benzyl-11-(pyrimidine-4-carbonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 376.42 |
| Molecular Formula: | C20 H20 N6 O2 |
| Smiles: | C1C[C@@H]2CN3C(C[C@H]1N2C(c1ccncn1)=O)=NN(Cc1ccccc1)C3=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7091 |
| logD: | 0.7091 |
| logSw: | -1.1586 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 68.968 |
| InChI Key: | MDMALUBJCMFAJN-UHFFFAOYSA-N |