1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methylphenoxy)ethan-1-one
Chemical Structure Depiction of
1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methylphenoxy)ethan-1-one
1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methylphenoxy)ethan-1-one
Compound characteristics
| Compound ID: | SB23-0874 |
| Compound Name: | 1-[rel-(3aR,7aR)-2-(cyclopropanecarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-methylphenoxy)ethan-1-one |
| Molecular Weight: | 423.51 |
| Molecular Formula: | C23 H29 N5 O3 |
| Smiles: | Cc1cccc(c1)OCC(N1CC[C@]2(CN(C[C@H]2C1)C(C1CC1)=O)c1nc(C)n[nH]1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.8324 |
| logD: | 1.8319 |
| logSw: | -2.2219 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 74.322 |
| InChI Key: | LVTYJVIWYDZDQY-FDDCHVKYSA-N |