1-[rel-(3aR,7aS)-5-[(5-methylthiophen-2-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aS)-5-[(5-methylthiophen-2-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
1-[rel-(3aR,7aS)-5-[(5-methylthiophen-2-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one
Compound characteristics
| Compound ID: | SB23-0522 |
| Compound Name: | 1-[rel-(3aR,7aS)-5-[(5-methylthiophen-2-yl)methyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]ethan-1-one |
| Molecular Weight: | 359.49 |
| Molecular Formula: | C18 H25 N5 O S |
| Smiles: | CC(N1C[C@H]2CN(CC[C@]2(C1)c1nc(C)n[nH]1)Cc1ccc(C)s1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.8242 |
| logD: | -0.3856 |
| logSw: | -2.4302 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 55.67 |
| InChI Key: | ZWBUTUNBYVXAPN-CRAIPNDOSA-N |