1-(4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 494802
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(c(c1)C)cccc3)CC2
• Canonical SMILES: Cc1cc(nc2c1cccc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H22N4O/c1-15-14-20(23-17-7-3-2-6-16(15)17)26-12-10-22(11-13-26)21(27)24-18-8-4-5-9-19(18)25-22/h2-9,14,25H,10-13H2,1H3,(H,24,27)
• InChIKey: HQPYJNMDKLDBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(4-methylquinolin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(4-methyl-2-quinolinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7258797
• LogD (pH = 7.4): 3.732146
• Log P: 3.7966704
• 摩尔折射率: 109.8211 cm^3
• 极化性: 41.3861 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.83
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1