rel-(6R,9S)-11-(1,3-dimethyl-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-(1,3-dimethyl-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-(1,3-dimethyl-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: | SA13-0523 |
| Compound Name: | rel-(6R,9S)-11-(1,3-dimethyl-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: | CC(C)CN1C(N2C[C@H]3CC[C@@H](CC2=N1)N3C(c1cc(C)nn1C)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.6212 |
| logD: | 0.6212 |
| logSw: | -1.1003 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 62.371 |
| InChI Key: | WKIPBIQZDIZXOH-UHFFFAOYSA-N |