1-(quinoline-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 535907
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H20N4O2/c27-20(16-7-8-17-15(14-16)4-3-11-23-17)26-12-9-22(10-13-26)21(28)24-18-5-1-2-6-19(18)25-22/h1-8,11,14,25H,9-10,12-13H2,(H,24,28)
• InChIKey: BIPREZUVGYRGLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(quinoline-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(quinoline-6-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-quinolinylcarbonyl)-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): 1.8654668
• LogD (pH = 7.4): 1.8785688
• Log P: 1.8787401
• 摩尔折射率: 108.9096 cm^3
• 极化性: 41.29883 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1