rel-(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(2-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide
Chemical Structure Depiction of
rel-(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(2-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide
rel-(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(2-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide
Compound characteristics
| Compound ID: | V004-8891 |
| Compound Name: | rel-(3aR,5R,7aS)-7-[(3-chlorophenyl)methoxy]-N-[2-(dimethylamino)ethyl]-5-[(2-fluorophenyl)methoxy]-2,2-dimethylhexahydro-2H-1,3-benzodioxole-5-carboxamide |
| Molecular Weight: | 535.06 |
| Molecular Formula: | C28 H36 Cl F N2 O5 |
| Smiles: | CC1(C)O[C@H]2C(C[C@@](C[C@H]2O1)(C(NCCN(C)C)=O)OCc1ccccc1F)OCc1cccc(c1)[Cl] |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.7833 |
| logD: | 3.0372 |
| logSw: | -4.8397 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 56.795 |
| InChI Key: | IFWGRQXMTIYNRE-UYZKLLHOSA-N |