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

• ChemBase编号: 844035
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: c1(C(C(=O)O)N(CCN2CCCC2)C)c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)C(N(CCN1CCCC1)C)C(=O)O
• InChI: InChI=1S/C17H26N2O3/c1-13-12-14(22-3)6-7-15(13)16(17(20)21)18(2)10-11-19-8-4-5-9-19/h6-7,12,16H,4-5,8-11H2,1-3H3,(H,20,21)
• InChIKey: ZZHNAQXDYOBZQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4896902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76770735
• LogD (pH = 7.4): -0.35605922
• Log P: -0.35574028
• 摩尔折射率: 87.4951 cm^3
• 极化性: 34.01327 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7