rel-(6R,9S)-2-benzyl-11-(1,3,5-trimethyl-1H-pyrazole-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-(1,3,5-trimethyl-1H-pyrazole-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-(1,3,5-trimethyl-1H-pyrazole-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: | SA13-0858 |
| Compound Name: | rel-(6R,9S)-2-benzyl-11-(1,3,5-trimethyl-1H-pyrazole-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: | 406.49 |
| Molecular Formula: | C22 H26 N6 O2 |
| Smiles: | Cc1c(C(N2[C@H]3CC[C@@H]2CN2C(C3)=NN(Cc3ccccc3)C2=O)=O)c(C)n(C)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7374 |
| logD: | 0.7374 |
| logSw: | -1.5253 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 63.617 |
| InChI Key: | SQZHOXJLADULGA-UHFFFAOYSA-N |