rel-(6R,9S)-N-(3,4-dimethylphenyl)-3-methyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
Chemical Structure Depiction of
rel-(6R,9S)-N-(3,4-dimethylphenyl)-3-methyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
rel-(6R,9S)-N-(3,4-dimethylphenyl)-3-methyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide
Compound characteristics
| Compound ID: | SA12-0070 |
| Compound Name: | rel-(6R,9S)-N-(3,4-dimethylphenyl)-3-methyl-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocine-11-carboxamide |
| Molecular Weight: | 325.41 |
| Molecular Formula: | C18 H23 N5 O |
| Smiles: | Cc1ccc(cc1C)NC(N1[C@H]2CC[C@@H]1Cn1c(C)nnc1C2)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4825 |
| logD: | 1.4824 |
| logSw: | -2.1216 |
| Hydrogen bond acceptors count: | 4 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 50.394 |
| InChI Key: | BQPYDADWDYNFLG-UHFFFAOYSA-N |