1-[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3-methylphenoxy)ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3-methylphenoxy)ethan-1-one
1-[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3-methylphenoxy)ethan-1-one
Compound characteristics
| Compound ID: | SB47-0664 |
| Compound Name: | 1-[rel-(3aR,6aR)-5-benzoyl-3a-(3-methyl-1H-1,2,4-triazol-5-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-(3-methylphenoxy)ethan-1-one |
| Molecular Weight: | 445.52 |
| Molecular Formula: | C25 H27 N5 O3 |
| Smiles: | Cc1cccc(c1)OCC(N1C[C@@H]2CN(C[C@@]2(C1)c1nc(C)n[nH]1)C(c1ccccc1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.1624 |
| logD: | 2.1621 |
| logSw: | -2.7954 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.099 |
| InChI Key: | NVNIIQUUQBLQND-NLFFAJNJSA-N |