rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Chemical Structure Depiction of
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide
Compound characteristics
| Compound ID: | C073-3995 |
| Compound Name: | rel-(3aR,6S,7R,7aS)-N~3~-cyclohexyl-N~7~-(3,4-dichlorophenyl)-1-oxo-2-[(thiophen-2-yl)methyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-3,7-dicarboxamide |
| Molecular Weight: | 560.5 |
| Molecular Formula: | C27 H27 Cl2 N3 O4 S |
| Smiles: | C1CCC(CC1)NC(C1[C@@]23C=C[C@@H]([C@H](C(Nc4ccc(c(c4)[Cl])[Cl])=O)[C@@H]2C(N1Cc1cccs1)=O)O3)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.2867 |
| logD: | 4.0203 |
| logSw: | -5.947 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 72.815 |
| InChI Key: | IFJQYGGFGGWTQD-HIAIHWCLSA-N |