1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 524551
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC2(C(=O)Nc3c2cccc3)CCC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCCC3(C1)C(=O)Nc1c3cccc1)cccn2
• InChI: InChI=1S/C20H19N5O2/c1-13-16(25-11-5-9-21-19(25)22-13)17(26)24-10-4-8-20(12-24)14-6-2-3-7-15(14)23-18(20)27/h2-3,5-7,9,11H,4,8,10,12H2,1H3,(H,23,27)
• InChIKey: FKLIPOXYRGVYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.179126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5364755
• LogD (pH = 7.4): 0.53654945
• Log P: 0.53655106
• 摩尔折射率: 103.1736 cm^3
• 极化性: 37.41296 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 1.47
• LOG S: -3.09
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 1