[rel-(4'aR,8'aS)-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-nitrophenyl)methanone
Chemical Structure Depiction of
[rel-(4'aR,8'aS)-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-nitrophenyl)methanone
[rel-(4'aR,8'aS)-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-nitrophenyl)methanone
Compound characteristics
| Compound ID: | D322-0030 |
| Compound Name: | [rel-(4'aR,8'aS)-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-nitrophenyl)methanone |
| Molecular Weight: | 395.46 |
| Molecular Formula: | C21 H25 N5 O3 |
| Smiles: | C1CCC2(CC1)[C@@H]1CCCC[C@@H]1N(C(c1cccc(c1)[N+]([O-])=O)=O)c1ncnn12 |
| Stereo: | RELATIVE |
| logP: | 3.7498 |
| logD: | 3.7498 |
| logSw: | -4.0026 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 72.21 |
| InChI Key: | VQUIRZFCAYZIKT-ROUUACIJSA-N |