rel-(6R,9S)-2-(cyclopropylmethyl)-11-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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-(cyclopropylmethyl)-11-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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-(cyclopropylmethyl)-11-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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: | SA13-0745 |
| Compound Name: | rel-(6R,9S)-2-(cyclopropylmethyl)-11-[(3-methyl-1H-pyrazol-1-yl)acetyl]-5,6,7,8,9,10-hexahydro-6,9-epimino[1,2,4]triazolo[4,3-a]azocin-3(2H)-one |
| Molecular Weight: | 356.43 |
| Molecular Formula: | C18 H24 N6 O2 |
| Smiles: | Cc1ccn(CC(N2[C@H]3CC[C@@H]2CN2C(C3)=NN(CC3CC3)C2=O)=O)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.0286 |
| logD: | 0.0274 |
| logSw: | -1.3589 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 63.24 |
| InChI Key: | LRJNQQOFGFDWNM-UHFFFAOYSA-N |