1-(6-fluoro-4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 595530
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(c(c1)C)cc(cc3)F)CC2
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H21FN4O/c1-14-12-20(24-17-7-6-15(23)13-16(14)17)27-10-8-22(9-11-27)21(28)25-18-4-2-3-5-19(18)26-22/h2-7,12-13,26H,8-11H2,1H3,(H,25,28)
• InChIKey: DAVCEUZWJCGYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-fluoro-4-methylquinolin-2-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(6-fluoro-4-methylquinolin-2-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-fluoro-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): 3.5208614
• LogD (pH = 7.4): 3.9303906
• Log P: 3.9393723
• 摩尔折射率: 110.0375 cm^3
• 极化性: 41.007736 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: 2.43
• LOG S: -4.02
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 1