rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-2-[(4-chlorophenyl)methyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-2-[(4-chlorophenyl)methyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-2-[(4-chlorophenyl)methyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-4616 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~7~-(3-chloro-4-methylphenyl)-2-[(4-chlorophenyl)methyl]-N~3~-cyclohexyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 568.5 |
| Molecular Formula: | C30 H31 Cl2 N3 O4 |
| Smiles: | Cc1ccc(cc1[Cl])NC([C@@H]1[C@@H]2C(N(Cc3ccc(cc3)[Cl])C(C(NC3CCCCC3)=O)[C@@]23C=C[C@@H]1O3)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.8273 |
| logD: | 5.691 |
| logSw: | -5.9394 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 71.797 |
| InChI Key: | IZHWOCJNNKKWIB-YJLXJHRQSA-N |