2-(2,3-dimethoxy-5-methylphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid

• ChemBase编号: 409188
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(c(cc(c1)C)OC)OC)C(C(=O)O)N(CCN1CCCC1)C
• Canonical SMILES: COc1c(OC)cc(cc1C(N(CCN1CCCC1)C)C(=O)O)C
• InChI: InChI=1S/C18H28N2O4/c1-13-11-14(17(24-4)15(12-13)23-3)16(18(21)22)19(2)9-10-20-7-5-6-8-20/h11-12,16H,5-10H2,1-4H3,(H,21,22)
• InChIKey: DFUBKDGSSCFFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethoxy-5-methylphenyl)-2-{methyl[2-(pyrrolidin-1-yl)ethyl]amino}acetic acid
• IUPAC传统名: (2,3-dimethoxy-5-methylphenyl)({methyl[2-(pyrrolidin-1-yl)ethyl]amino})acetic acid
• 别名: (2,3-dimethoxy-5-methylphenyl)[methyl(2-pyrrolidin-1-ylethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.295497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6720214
• LogD (pH = 7.4): -0.5100713
• Log P: -0.51071435
• 摩尔折射率: 93.9583 cm^3
• 极化性: 36.539043 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: 2.92
• LOG S: -6.22
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8