rel-(6R,9S)-2-benzyl-11-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Chemical Structure Depiction of
rel-(6R,9S)-2-benzyl-11-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
rel-(6R,9S)-2-benzyl-11-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one
Compound characteristics
| Compound ID: | SA13-0852 |
| Compound Name: | rel-(6R,9S)-2-benzyl-11-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 406.49 |
| Molecular Formula: | C22 H26 N6 O2 |
| Smiles: | Cc1cnn(CCC(N2[C@H]3CC[C@@H]2CN2C(C3)=NN(Cc3ccccc3)C2=O)=O)c1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2334 |
| logD: | 1.2334 |
| logSw: | -1.6793 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 63.006 |
| InChI Key: | CPCGYRBWFNJBFM-UHFFFAOYSA-N |