2-[methyl(pyridin-3-ylmethyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 819754
• 分子式: C16H18N2O2S
• 平均质量: 302.39132
• 单一同位素质量: 302.10889883
• SMILES: N(C(c1c(SC)cccc1)C(=O)O)(Cc1cnccc1)C
• Canonical SMILES: CSc1ccccc1C(N(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C16H18N2O2S/c1-18(11-12-6-5-9-17-10-12)15(16(19)20)13-7-3-4-8-14(13)21-2/h3-10,15H,11H2,1-2H3,(H,19,20)
• InChIKey: WAJHDFQJGFNKAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [methyl(pyridin-3-ylmethyl)amino][2-(methylsulfanyl)phenyl]acetic acid
• 别名: [methyl(pyridin-3-ylmethyl)amino][2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1780416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.013863115
• LogD (pH = 7.4): -0.030470168
• Log P: 0.014875687
• 摩尔折射率: 85.6452 cm^3
• 极化性: 33.302383 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: 2.94
• LOG S: -4.69
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6