1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]butan-1-one
Chemical Structure Depiction of
1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]butan-1-one
1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]butan-1-one
Compound characteristics
| Compound ID: | D322-0647 |
| Compound Name: | 1-[rel-(4'aR,8'aS)-2'-(pyridin-3-yl)-4'a,5',6',7',8',8'a-hexahydro-4'H-spiro[cyclohexane-1,9'-[1,2,4]triazolo[5,1-b]quinazolin]-4'-yl]butan-1-one |
| Molecular Weight: | 393.53 |
| Molecular Formula: | C23 H31 N5 O |
| Smiles: | CCCC(N1c2nc(c3cccnc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@H]12)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2689 |
| logD: | 3.3976 |
| logSw: | -4.199 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 46.878 |
| InChI Key: | XZTWNOBVVRSBOU-OALUTQOASA-N |