1-[rel-(6R,9S)-3-(2-methylpropyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(thiophen-3-yl)ethan-1-one
Chemical Structure Depiction of
1-[rel-(6R,9S)-3-(2-methylpropyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(thiophen-3-yl)ethan-1-one
1-[rel-(6R,9S)-3-(2-methylpropyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(thiophen-3-yl)ethan-1-one
Compound characteristics
| Compound ID: | SA12-0430 |
| Compound Name: | 1-[rel-(6R,9S)-3-(2-methylpropyl)-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-11-yl]-2-(thiophen-3-yl)ethan-1-one |
| Molecular Weight: | 344.48 |
| Molecular Formula: | C18 H24 N4 O S |
| Smiles: | CC(C)Cc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(Cc1ccsc1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6026 |
| logD: | 1.6023 |
| logSw: | -2.1091 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 42.263 |
| InChI Key: | WJRQCSKEKYSESW-UHFFFAOYSA-N |