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

• ChemBase编号: 526607
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: Cc1nc2n(c1C(=O)N1CCC3(CC1)C(O)Cc1c3cccc1)cccn2
• InChI: InChI=1S/C21H22N4O2/c1-14-18(25-10-4-9-22-20(25)23-14)19(27)24-11-7-21(8-12-24)16-6-3-2-5-15(16)13-17(21)26/h2-6,9-10,17,26H,7-8,11-13H2,1H3
• InChIKey: FQOGHDBETRNNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: 1'-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: 1'-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54670364
• LogD (pH = 7.4): 0.5467784
• Log P: 0.54677933
• 摩尔折射率: 104.1456 cm^3
• 极化性: 38.58518 Å^3
• 极化表面积: 70.73 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: 1.67
• LOG S: -3.27
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 1