rel-(9aR,12aS)-1-benzoyl-5-[(3,5-difluorophenyl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-benzoyl-5-[(3,5-difluorophenyl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-benzoyl-5-[(3,5-difluorophenyl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0775 |
| Compound Name: | rel-(9aR,12aS)-1-benzoyl-5-[(3,5-difluorophenyl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 441.52 |
| Molecular Formula: | C25 H29 F2 N3 O2 |
| Smiles: | C1C[C@H]2[C@@H](C1)C(NCCN(CCCN2C(c1ccccc1)=O)Cc1cc(cc(c1)F)F)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.0243 |
| logD: | 2.8013 |
| logSw: | -3.2101 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 45.415 |
| InChI Key: | MDYLNLKUIPCUHZ-XZOQPEGZSA-N |