N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide

• ChemBase编号: 584854
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)CN1C(=O)CC2(C1)CCCC2)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C20H26N4O2/c1-15-16(24-10-6-3-7-17(24)21-15)12-22(2)19(26)13-23-14-20(11-18(23)25)8-4-5-9-20/h3,6-7,10H,4-5,8-9,11-14H2,1-2H3
• InChIKey: SGYCXYVHKDHYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-{3-oxo-2-azaspiro[4.4]nonan-2-yl}acetamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(3-oxo-2-azaspiro[4.4]non-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 19.451262
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17720251
• LogD (pH = 7.4): 0.47100857
• Log P: 0.49299273
• 摩尔折射率: 100.0843 cm^3
• 极化性: 38.113976 Å^3
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.29
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4