1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 683313
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC3(CC1)Nc1ccccc1NC3=O)cccn2
• InChI: InChI=1S/C20H20N6O2/c1-13-16(26-10-4-9-21-19(26)22-13)17(27)25-11-7-20(8-12-25)18(28)23-14-5-2-3-6-15(14)24-20/h2-6,9-10,24H,7-8,11-12H2,1H3,(H,23,28)
• InChIKey: GJYWSHKTXLMCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39361903
• LogD (pH = 7.4): -0.3934969
• Log P: -0.39349425
• 摩尔折射率: 108.1889 cm^3
• 极化性: 38.56994 Å^3
• 极化表面积: 91.63 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.59
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 1