1-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
1-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
Compound characteristics
| Compound ID: | S996-0099 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-acetyl-3a-(hydroxymethyl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one |
| Molecular Weight: | 401.53 |
| Molecular Formula: | C21 H27 N3 O3 S |
| Smiles: | CC(N1C[C@H]2CCN(C[C@]2(C1)CO)C(CCCc1nc2ccccc2s1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.8014 |
| logD: | 1.8014 |
| logSw: | -2.1333 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 60.973 |
| InChI Key: | YKVLQWFFTFIJQO-IIBYNOLFSA-N |