1-[rel-(3aR,7aS)-5-acetyl-3a-(methoxymethyl)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-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
1-[rel-(3aR,7aS)-5-acetyl-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
Compound characteristics
| Compound ID: | S996-0920 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-acetyl-3a-(methoxymethyl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one |
| Molecular Weight: | 415.55 |
| Molecular Formula: | C22 H29 N3 O3 S |
| Smiles: | CC(N1CC[C@@H]2CN(C[C@@]2(C1)COC)C(CCCc1nc2ccccc2s1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.3166 |
| logD: | 2.3166 |
| logSw: | -2.4941 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 52.281 |
| InChI Key: | CPJLGZFIINBKOP-VGOFRKELSA-N |