[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](pyrimidin-4-yl)methanone
Chemical Structure Depiction of
[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](pyrimidin-4-yl)methanone
[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](pyrimidin-4-yl)methanone
Compound characteristics
| Compound ID: | SA12-0461 |
| Compound Name: | [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](pyrimidin-4-yl)methanone |
| Molecular Weight: | 326.4 |
| Molecular Formula: | C17 H22 N6 O |
| Smiles: | CC(C)Cc1nnc2C[C@@H]3CC[C@H](Cn12)N3C(c1ccncn1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.035 |
| logD: | 0.0347 |
| logSw: | -0.9142 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 61.962 |
| InChI Key: | KFLJIEQQSOBDJZ-UHFFFAOYSA-N |