(3E)-5,5-dimethyl-2-[methyl(pyridin-3-ylmethyl)amino]hex-3-enoic acid

• ChemBase编号: 634371
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: C(=C\C(C)(C)C)/C(N(Cc1cnccc1)C)C(=O)O
• Canonical SMILES: CN(C(C(=O)O)/C=C/C(C)(C)C)Cc1cccnc1
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)8-7-13(14(18)19)17(4)11-12-6-5-9-16-10-12/h5-10,13H,11H2,1-4H3,(H,18,19)/b8-7+
• InChIKey: VIDMMVUSGPODBE-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-5,5-dimethyl-2-[methyl(pyridin-3-ylmethyl)amino]hex-3-enoic acid
• IUPAC传统名: (3E)-5,5-dimethyl-2-[methyl(pyridin-3-ylmethyl)amino]hex-3-enoic acid
• 别名: (3E)-5,5-dimethyl-2-[methyl(pyridin-3-ylmethyl)amino]hex-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.5641241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18574905
• LogD (pH = 7.4): -0.21024053
• Log P: -0.18410708
• 摩尔折射率: 76.7346 cm^3
• 极化性: 29.635794 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.62
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6