2-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)-3,5-dimethoxybenzoic acid

• ChemBase编号: 460442
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN(CC1(CN(CC1)C)C)C
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN(CC1(C)CCN(C1)C)C
• InChI: InChI=1S/C18H28N2O4/c1-18(6-7-19(2)11-18)12-20(3)10-15-14(17(21)22)8-13(23-4)9-16(15)24-5/h8-9H,6-7,10-12H2,1-5H3,(H,21,22)
• InChIKey: KDSQXSJJWJAERO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8027356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3946505
• LogD (pH = 7.4): -1.0405817
• Log P: -0.94552326
• 摩尔折射率: 94.6955 cm^3
• 极化性: 36.58723 Å^3
• 极化表面积: 62.24 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.87
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7