1-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-{5-methyl-4-[(piperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-{5-methyl-4-[(piperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
1-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-{5-methyl-4-[(piperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one
Compound characteristics
| Compound ID: | S997-0379 |
| Compound Name: | 1-[rel-(3aR,7aS)-7a-(hydroxymethyl)-2-{5-methyl-4-[(piperidin-1-yl)methyl]-1,2-oxazole-3-carbonyl}octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]ethan-1-one |
| Molecular Weight: | 404.51 |
| Molecular Formula: | C21 H32 N4 O4 |
| Smiles: | CC(N1CC[C@]2(CN(C[C@H]2C1)C(c1c(CN2CCCCC2)c(C)on1)=O)CO)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.2718 |
| logD: | -5.1955 |
| logSw: | -0.2424 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.249 |
| InChI Key: | XBSNIJRVEUPWGD-UTKZUKDTSA-N |