2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 681802
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(C(N(CCN1CCCC1)C)c1ccc(SC)cc1)O
• Canonical SMILES: CSc1ccc(cc1)C(C(=O)O)N(CCN1CCCC1)C
• InChI: InChI=1S/C16H24N2O2S/c1-17(11-12-18-9-3-4-10-18)15(16(19)20)13-5-7-14(21-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,20)
• InChIKey: JTVZCISHRIOUMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: {methyl[2-(pyrrolidin-1-yl)ethyl]amino}[4-(methylsulfanyl)phenyl]acetic acid
• 别名: [methyl(2-pyrrolidin-1-ylethyl)amino][4-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4875499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46475056
• LogD (pH = 7.4): -0.08277345
• Log P: -0.08410385
• 摩尔折射率: 88.7496 cm^3
• 极化性: 34.614788 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: 3.2
• LOG S: -6.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7