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-methylphenoxy)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-methylphenoxy)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-methylphenoxy)ethan-1-one
Compound characteristics
| Compound ID: | SA12-0057 |
| 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-methylphenoxy)ethan-1-one |
| Molecular Weight: | 326.4 |
| Molecular Formula: | C18 H22 N4 O2 |
| Smiles: | Cc1cccc(c1)OCC(N1[C@H]2CC[C@@H]1Cn1c(C)nnc1C2)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.5346 |
| logD: | 0.5343 |
| logSw: | -1.6786 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 48.544 |
| InChI Key: | NVWILVOEXZQPMK-UHFFFAOYSA-N |