rel-(9aR,12aS)-5-(3-fluoro-4-methylbenzoyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-5-(3-fluoro-4-methylbenzoyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-5-(3-fluoro-4-methylbenzoyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0933 |
| Compound Name: | rel-(9aR,12aS)-5-(3-fluoro-4-methylbenzoyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 425.52 |
| Molecular Formula: | C20 H28 F N3 O4 S |
| Smiles: | Cc1ccc(cc1F)C(N1CCCN([C@H]2CCC[C@H]2C(NCC1)=O)S(C)(=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.9968 |
| logD: | 0.9968 |
| logSw: | -2.5364 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.934 |
| InChI Key: | BQPRFGDXRXHWHZ-AEFFLSMTSA-N |