2-methoxy-5-({methyl[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 327973
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)O)c(ccc(c1)CN(CC1C(N(CC1)C)(C)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CC1CCN(C1(C)C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-18(2)14(8-9-20(18)4)12-19(3)11-13-6-7-16(23-5)15(10-13)17(21)22/h6-7,10,14H,8-9,11-12H2,1-5H3,(H,21,22)
• InChIKey: HRUKZAWWAHMAEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({methyl[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({methyl[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid
• 别名: 2-methoxy-5-({methyl[(1,2,2-trimethylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2820692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8251271
• LogD (pH = 7.4): -1.0899761
• Log P: -0.5756917
• 摩尔折射率: 92.9464 cm^3
• 极化性: 35.905468 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6