3-(1,3-benzothiazol-2-yl)-1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]propan-1-one
Chemical Structure Depiction of
3-(1,3-benzothiazol-2-yl)-1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]propan-1-one
3-(1,3-benzothiazol-2-yl)-1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]propan-1-one
Compound characteristics
| Compound ID: | S996-0276 |
| Compound Name: | 3-(1,3-benzothiazol-2-yl)-1-[rel-(3aR,7aS)-3a-(hydroxymethyl)-2-(methanesulfonyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]propan-1-one |
| Molecular Weight: | 423.55 |
| Molecular Formula: | C19 H25 N3 O4 S2 |
| Smiles: | CS(N1C[C@H]2CCN(C[C@]2(C1)CO)C(CCc1nc2ccccc2s1)=O)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.338 |
| logD: | 1.338 |
| logSw: | -2.0109 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 75.06 |
| InChI Key: | NZAYCHBKFOVZHG-AUUYWEPGSA-N |