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]-2-(3-methylphenyl)ethan-1-one
Chemical Structure Depiction of
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]-2-(3-methylphenyl)ethan-1-one
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]-2-(3-methylphenyl)ethan-1-one
Compound characteristics
| Compound ID: | SA12-0090 |
| Compound Name: | 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]-2-(3-methylphenyl)ethan-1-one |
| Molecular Weight: | 310.4 |
| Molecular Formula: | C18 H22 N4 O |
| Smiles: | Cc1cccc(CC(N2[C@H]3CC[C@@H]2Cn2c(C)nnc2C3)=O)c1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.0629 |
| logD: | 1.0626 |
| logSw: | -1.5819 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 41.045 |
| InChI Key: | AKHBTBBJJXMWSB-UHFFFAOYSA-N |