2-(4-chlorophenyl)-1-[rel-(6R,9S)-3-methyl-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-(4-chlorophenyl)-1-[rel-(6R,9S)-3-methyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]ethan-1-one
2-(4-chlorophenyl)-1-[rel-(6R,9S)-3-methyl-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: | SA12-0013 |
| Compound Name: | 2-(4-chlorophenyl)-1-[rel-(6R,9S)-3-methyl-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: | 330.82 |
| Molecular Formula: | C17 H19 Cl N4 O |
| Smiles: | Cc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(Cc1ccc(cc1)[Cl])=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.9655 |
| logD: | 0.9652 |
| logSw: | -2.2837 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 41.045 |
| InChI Key: | JJIUMHLAXIWIIS-UHFFFAOYSA-N |