rel-(6R,9S)-2-(cyclopropylmethyl)-11-(1,5-dimethyl-1H-pyrazole-3-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-(cyclopropylmethyl)-11-(1,5-dimethyl-1H-pyrazole-3-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-(cyclopropylmethyl)-11-(1,5-dimethyl-1H-pyrazole-3-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: | SA13-0734 |
| Compound Name: | rel-(6R,9S)-2-(cyclopropylmethyl)-11-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 356.43 |
| Molecular Formula: | C18 H24 N6 O2 |
| Smiles: | Cc1cc(C(N2[C@H]3CC[C@@H]2CN2C(C3)=NN(CC3CC3)C2=O)=O)nn1C |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.4042 |
| logD: | 0.4031 |
| logSw: | -1.0447 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 63.787 |
| InChI Key: | ZCOJOOUIATYMMT-KGLIPLIRSA-N |