rel-(6R,9S)-11-(1-ethyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-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)-11-(1-ethyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-11-(1-ethyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-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: | SA13-0518 |
| Compound Name: | rel-(6R,9S)-11-(1-ethyl-1H-pyrazole-5-carbonyl)-2-(2-methylpropyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 358.44 |
| Molecular Formula: | C18 H26 N6 O2 |
| Smiles: | CCn1c(ccn1)C(N1[C@H]2CC[C@@H]1CN1C(C2)=NN(CC(C)C)C1=O)=O |
| Stereo: | RELATIVE |
| logP: | 0.903 |
| logD: | 0.9029 |
| logSw: | -1.6054 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 62.138 |
| InChI Key: | AZIHRDWJDWRGEK-UHFFFAOYSA-N |