1-[rel-(4'aR,8'aS)-2'-(4-methylphenyl)-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]-3-methylbutan-1-one
Chemical Structure Depiction of
1-[rel-(4'aR,8'aS)-2'-(4-methylphenyl)-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]-3-methylbutan-1-one
1-[rel-(4'aR,8'aS)-2'-(4-methylphenyl)-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]-3-methylbutan-1-one
Compound characteristics
| Compound ID: | D322-0104 |
| Compound Name: | 1-[rel-(4'aR,8'aS)-2'-(4-methylphenyl)-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]-3-methylbutan-1-one |
| Molecular Weight: | 420.6 |
| Molecular Formula: | C26 H36 N4 O |
| Smiles: | CC(C)CC(N1c2nc(c3ccc(C)cc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@H]12)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 6.37 |
| logD: | 6.37 |
| logSw: | -5.4146 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 37.36 |
| InChI Key: | JLKWDWSSVDPUQY-VXKWHMMOSA-N |