1-[rel-(3aR,7aS)-5-acetyl-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-5-acetyl-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
1-[rel-(3aR,7aS)-5-acetyl-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
Compound characteristics
| Compound ID: | S997-0402 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-acetyl-7a-(hydroxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one |
| Molecular Weight: | 401.53 |
| Molecular Formula: | C21 H27 N3 O3 S |
| Smiles: | CC(N1CC[C@]2(CN(C[C@H]2C1)C(CCCc1nc2ccccc2s1)=O)CO)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.6805 |
| logD: | 1.6805 |
| logSw: | -1.9733 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 60.973 |
| InChI Key: | FUTLHAWPZQKFBV-IIBYNOLFSA-N |