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

• ChemBase编号: 785925
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C22H20N4O3/c27-19-13-15(14-5-1-2-6-16(14)23-19)20(28)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,23,27)(H,24,29)
• InChIKey: XOAGWOJFBHDLDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.829087
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1784546
• LogD (pH = 7.4): 1.1784843
• Log P: 1.1784862
• 摩尔折射率: 112.9525 cm^3
• 极化性: 40.72894 Å^3
• 极化表面积: 90.54 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: 3
• Log P: 1.35
• LOG S: -3.19
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 1