1-{3-[(2S,4R)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-methylbutan-1-one
Chemical Structure Depiction of
1-{3-[(2S,4R)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-methylbutan-1-one
1-{3-[(2S,4R)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-methylbutan-1-one
Compound characteristics
| Compound ID: | T956-0016 |
| Compound Name: | 1-{3-[(2S,4R)-4-hydroxy-1-(propan-2-yl)pyrrolidin-2-yl]-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-methylbutan-1-one |
| Molecular Weight: | 349.48 |
| Molecular Formula: | C18 H31 N5 O2 |
| Smiles: | CC(C)CC(N1CCc2nnc([C@@H]3C[C@H](CN3C(C)C)O)n2CC1)=O |
| Stereo: | ABSOLUTE |
| logP: | 0.7749 |
| logD: | 0.2607 |
| logSw: | -0.8482 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 61.235 |
| InChI Key: | FYIBJDFEVHBKCP-GJZGRUSLSA-N |