N-(6-methylpyridin-3-yl)spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 838022
• 分子式: C14H18N2O
• 平均质量: 230.30552
• 单一同位素质量: 230.14191321
• SMILES: C1(C2(C1)CCCC2)C(=O)Nc1cnc(cc1)C
• Canonical SMILES: O=C(C1CC21CCCC2)Nc1ccc(nc1)C
• InChI: InChI=1S/C14H18N2O/c1-10-4-5-11(9-15-10)16-13(17)12-8-14(12)6-2-3-7-14/h4-5,9,12H,2-3,6-8H2,1H3,(H,16,17)
• InChIKey: IQFHQPQEDKPAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)spiro[2.4]heptane-1-carboxamide
• 别名: N-(6-methyl-3-pyridinyl)spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.849218
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8024437
• LogD (pH = 7.4): 1.9152621
• Log P: 1.9169278
• 摩尔折射率: 67.1783 cm^3
• 极化性: 25.664448 Å^3
• 极化表面积: 41.99 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.25
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2