1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 854420
• 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)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC3(CC1)C(=O)Nc1c3cccc1)cccn2
• InChI: InChI=1S/C20H19N5O2/c1-13-16(25-10-4-9-21-19(25)22-13)17(26)24-11-7-20(8-12-24)14-5-2-3-6-15(14)23-18(20)27/h2-6,9-10H,7-8,11-12H2,1H3,(H,23,27)
• InChIKey: XLQMXECJOWGGBT-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-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38056788
• LogD (pH = 7.4): 0.38064206
• Log P: 0.38064364
• 摩尔折射率: 103.3276 cm^3
• 极化性: 37.413128 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: 1.4
• LOG S: -3.03
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 1