2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 682304
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(nc(cc1)OC)OC)C(C(=O)O)N(CCN1CCCC1)C
• Canonical SMILES: COc1nc(OC)ccc1C(C(=O)O)N(CCN1CCCC1)C
• InChI: InChI=1S/C16H25N3O4/c1-18(10-11-19-8-4-5-9-19)14(16(20)21)12-6-7-13(22-2)17-15(12)23-3/h6-7,14H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: SGEJODDKAPOFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)({methyl[2-(pyrrolidin-1-yl)ethyl]amino})acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.9898913
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1284415
• LogD (pH = 7.4): -1.0537544
• Log P: -1.0507996
• 摩尔折射率: 87.3872 cm^3
• 极化性: 33.90603 Å^3
• 极化表面积: 75.13 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: 7
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.59
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 8