3-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 359683
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C1(CN(CC1)C)(CN(Cc1cc(C(=O)O)ccc1)C)C
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H24N2O2/c1-16(7-8-17(2)11-16)12-18(3)10-13-5-4-6-14(9-13)15(19)20/h4-6,9H,7-8,10-12H2,1-3H3,(H,19,20)
• InChIKey: OTPLKMGDZBMDRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.622845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5294106
• LogD (pH = 7.4): -0.90921074
• Log P: -0.6403651
• 摩尔折射率: 81.7691 cm^3
• 极化性: 31.546307 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.32
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5