[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](4-methoxyphenyl)methanone
Chemical Structure Depiction of
[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](4-methoxyphenyl)methanone
[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](4-methoxyphenyl)methanone
Compound characteristics
| Compound ID: | D322-0661 |
| Compound Name: | [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](4-methoxyphenyl)methanone |
| Molecular Weight: | 457.58 |
| Molecular Formula: | C27 H31 N5 O2 |
| Smiles: | COc1ccc(cc1)C(N1c2nc(c3cccnc3)nn2C2(CCCCC2)[C@@H]2CCCC[C@H]12)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.5456 |
| logD: | 3.6743 |
| logSw: | -4.2791 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 54.678 |
| InChI Key: | SKKBUMOCRVSTAT-GOTSBHOMSA-N |