[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](2-nitrophenyl)methanone
Chemical Structure Depiction of
[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](2-nitrophenyl)methanone
[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](2-nitrophenyl)methanone
Compound characteristics
| Compound ID: | D322-0393 |
| Compound Name: | [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](2-nitrophenyl)methanone |
| Molecular Weight: | 423.51 |
| Molecular Formula: | C23 H29 N5 O3 |
| Smiles: | CCc1nc2N(C(c3ccccc3[N+]([O-])=O)=O)[C@H]3CCCC[C@H]3C3(CCCCC3)n2n1 |
| Stereo: | RELATIVE |
| logP: | 4.3696 |
| logD: | 4.3696 |
| logSw: | -4.4992 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 71.959 |
| InChI Key: | JAKODLBHSCLAQG-HKUYNNGSSA-N |