2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}quinoline-4-carboxylic acid

• ChemBase编号: 366035
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1nc3c(c(c1)C(=O)O)cccc3)CC2
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H20N4O3/c27-20(28)15-13-19(23-16-6-2-1-5-14(15)16)26-11-9-22(10-12-26)21(29)24-17-7-3-4-8-18(17)25-22/h1-8,13,25H,9-12H2,(H,24,29)(H,27,28)
• InChIKey: FWCCJUBWCRAFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}quinoline-4-carboxylic acid
• IUPAC传统名: 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}quinoline-4-carboxylic acid
• 别名: 2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)-4-quinolinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4364953
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.717432
• LogD (pH = 7.4): -0.014504275
• Log P: 2.6464283
• 摩尔折射率: 112.0361 cm^3
• 极化性: 41.929024 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.9
• LOG S: -3.65
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 2