2-(3-chlorophenyl)-1-[rel-(6R,9S)-3-(methoxymethyl)-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-(3-chlorophenyl)-1-[rel-(6R,9S)-3-(methoxymethyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]ethan-1-one
2-(3-chlorophenyl)-1-[rel-(6R,9S)-3-(methoxymethyl)-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: | SA12-0544 |
| Compound Name: | 2-(3-chlorophenyl)-1-[rel-(6R,9S)-3-(methoxymethyl)-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: | 360.84 |
| Molecular Formula: | C18 H21 Cl N4 O2 |
| Smiles: | COCc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(Cc1cccc(c1)[Cl])=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.8797 |
| logD: | 0.8797 |
| logSw: | -2.1263 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 49.668 |
| InChI Key: | YWEZUOZXXKQQGC-UHFFFAOYSA-N |