3-{[rel-(3aR,7aR)-5-benzoyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]methyl}benzoic acid
Chemical Structure Depiction of
3-{[rel-(3aR,7aR)-5-benzoyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]methyl}benzoic acid
3-{[rel-(3aR,7aR)-5-benzoyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]methyl}benzoic acid
Compound characteristics
| Compound ID: | S839-0108 |
| Compound Name: | 3-{[rel-(3aR,7aR)-5-benzoyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]methyl}benzoic acid |
| Molecular Weight: | 446.51 |
| Molecular Formula: | C25 H26 N4 O4 |
| Smiles: | Cc1nc([C@]23CN(Cc4cccc(c4)C(O)=O)C[C@@H]3CCN(C2)C(c2ccccc2)=O)on1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.6928 |
| logD: | 2.6928 |
| logSw: | -2.6886 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.212 |
| InChI Key: | PQWIJNPYAVRZTJ-SQJMNOBHSA-N |