1-[rel-(3aR,6aR)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,6aR)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
1-[rel-(3aR,6aR)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
Compound characteristics
| Compound ID: | SB47-0501 |
| Compound Name: | 1-[rel-(3aR,6aR)-5-benzyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one |
| Molecular Weight: | 419.53 |
| Molecular Formula: | C23 H29 N7 O |
| Smiles: | Cc1cc(C)n(CC(N2C[C@@H]3CN(Cc4ccccc4)C[C@@]3(C2)c2nc(C)n[nH]2)=O)n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.9963 |
| logD: | -3.8604 |
| logSw: | -1.9561 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.691 |
| InChI Key: | MBSGURXOZGBUMT-OFNKIYASSA-N |