1-[rel-(4'aR,8'aS)-2'-ethyl-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'-ethyl-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'-ethyl-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: | D322-0378 |
| Compound Name: | 1-[rel-(4'aR,8'aS)-2'-ethyl-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: | 358.53 |
| Molecular Formula: | C21 H34 N4 O |
| Smiles: | CCc1nc2N(C(CC(C)C)=O)[C@H]3CCCC[C@H]3C3(CCCCC3)n2n1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 4.6028 |
| logD: | 4.6028 |
| logSw: | -4.3278 |
| Hydrogen bond acceptors count: | 4 |
| Polar surface area: | 38.622 |
| InChI Key: | KLMDASPZAYYJBK-IRXDYDNUSA-N |