rel-(9aR,12aS)-5-[(3,4-difluorophenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-5-[(3,4-difluorophenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-5-[(3,4-difluorophenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0982 |
| Compound Name: | rel-(9aR,12aS)-5-[(3,4-difluorophenyl)methyl]-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 415.5 |
| Molecular Formula: | C19 H27 F2 N3 O3 S |
| Smiles: | CS(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)Cc1ccc(c(c1)F)F)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.3598 |
| logD: | 1.3041 |
| logSw: | -2.5067 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 61.018 |
| InChI Key: | CSBCRKSBYGKZLW-QAPCUYQASA-N |