2-(2-methylphenyl)-1-[rel-(6R,9S)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]ethan-1-one
Chemical Structure Depiction of
2-(2-methylphenyl)-1-[rel-(6R,9S)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]ethan-1-one
2-(2-methylphenyl)-1-[rel-(6R,9S)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]ethan-1-one
Compound characteristics
| Compound ID: | SA12-0988 |
| Compound Name: | 2-(2-methylphenyl)-1-[rel-(6R,9S)-3-(pyridin-3-yl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]ethan-1-one |
| Molecular Weight: | 373.46 |
| Molecular Formula: | C22 H23 N5 O |
| Smiles: | Cc1ccccc1CC(N1[C@H]2CC[C@@H]1Cn1c(C2)nnc1c1cccnc1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6834 |
| logD: | 1.597 |
| logSw: | -1.2248 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 49.515 |
| InChI Key: | MVBIIUGXXXDPNR-UHFFFAOYSA-N |