2-(2,6-dimethoxyphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 621888
• 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)c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1C(C(=O)O)N(CCN1CCCC1)C)OC
• InChI: InChI=1S/C17H26N2O4/c1-18(11-12-19-9-4-5-10-19)16(17(20)21)15-13(22-2)7-6-8-14(15)23-3/h6-8,16H,4-5,9-12H2,1-3H3,(H,20,21)
• InChIKey: PFMBYSZZWWNHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxyphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxyphenyl)({methyl[2-(pyrrolidin-1-yl)ethyl]amino})acetic acid
• 别名: (2,6-dimethoxyphenyl)[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2005843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0879742
• LogD (pH = 7.4): -1.0239156
• Log P: -1.0207208
• 摩尔折射率: 88.9171 cm^3
• 极化性: 34.775845 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: 2.43
• LOG S: -5.7
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8