2-(3,4-dimethoxyphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 435111
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: c1(C(C(=O)O)N(CCN2CCCC2)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N(CCN1CCCC1)C)C(=O)O
• InChI: InChI=1S/C17H26N2O4/c1-18(10-11-19-8-4-5-9-19)16(17(20)21)13-6-7-14(22-2)15(12-13)23-3/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: UZFGJPJNDYWGBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (3,4-dimethoxyphenyl)({methyl[2-(pyrrolidin-1-yl)ethyl]amino})acetic acid
• 别名: (3,4-dimethoxyphenyl)[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2212265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3426819
• LogD (pH = 7.4): -1.0255978
• Log P: -1.0326992
• 摩尔折射率: 88.9171 cm^3
• 极化性: 34.776756 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.72
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8