2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 478748
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: C(=O)(C(N(CCN(C)C)C)c1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)C(N(CCN(C)C)C)C(=O)O
• InChI: InChI=1S/C14H22N2O2S/c1-15(2)9-10-16(3)13(14(17)18)11-5-7-12(19-4)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,17,18)
• InChIKey: CNDAUTLVYYQQES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(dimethylamino)ethyl](methyl)amino}-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: {[2-(dimethylamino)ethyl](methyl)amino}[4-(methylsulfanyl)phenyl]acetic acid
• 别名: [[2-(dimethylamino)ethyl](methyl)amino][4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.6256143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.74696195
• LogD (pH = 7.4): -0.48533428
• Log P: -0.4906784
• 摩尔折射率: 81.2086 cm^3
• 极化性: 31.659863 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7