rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3-chlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3-chlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3-chlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-2885 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-2-(butan-2-yl)-N~7~-(3-chlorophenyl)-N~3~-(2,3-dimethylcyclohexyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 514.06 |
| Molecular Formula: | C28 H36 Cl N3 O4 |
| Smiles: | CCC(C)N1C(C(NC2CCCC(C)C2C)=O)[C@@]23C=C[C@@H]([C@H](C(Nc4cccc(c4)[Cl])=O)[C@@H]2C1=O)O3 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.3876 |
| logD: | 4.2808 |
| logSw: | -4.4722 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.764 |
| InChI Key: | ARWMYWWTUACRRY-XSMUGZQGSA-N |