2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 491492
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H21N3O2/c1-12-9-20-10-13(4-5-15(20)18-12)16(21)19-14-8-17(22-11-14)6-2-3-7-17/h4-5,9-10,14H,2-3,6-8,11H2,1H3,(H,19,21)
• InChIKey: IWQLRLUSZUNMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-methyl-N-{1-oxaspiro[4.4]nonan-3-yl}imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-methyl-N-1-oxaspiro[4.4]non-3-ylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.345454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48933935
• LogD (pH = 7.4): 1.1239551
• Log P: 1.1449329
• 摩尔折射率: 84.4159 cm^3
• 极化性: 31.8626 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.91
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2