rel-(8aR,12aS)-4-(3-fluoro-4-methoxybenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-(3-fluoro-4-methoxybenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-(3-fluoro-4-methoxybenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0752 |
| Compound Name: | rel-(8aR,12aS)-4-(3-fluoro-4-methoxybenzoyl)-1-(methanesulfonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 441.52 |
| Molecular Formula: | C20 H28 F N3 O5 S |
| Smiles: | COc1ccc(cc1F)C(N1CCNC([C@H]2CCCC[C@H]2N(CC1)S(C)(=O)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7533 |
| logD: | 0.7533 |
| logSw: | -2.3911 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 81.198 |
| InChI Key: | KZZDLHHXNJXLRW-WBVHZDCISA-N |