2-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid

• ChemBase编号: 420508
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C(=O)(c1c(CN(CC2CN(CC2)C)CC)cccc1)O
• Canonical SMILES: CCN(Cc1ccccc1C(=O)O)CC1CCN(C1)C
• InChI: InChI=1S/C16H24N2O2/c1-3-18(11-13-8-9-17(2)10-13)12-14-6-4-5-7-15(14)16(19)20/h4-7,13H,3,8-12H2,1-2H3,(H,19,20)
• InChIKey: CHRHVKZZDCYINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid
• IUPAC传统名: 2-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid
• 别名: 2-({ethyl[(1-methylpyrrolidin-3-yl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2443776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8609347
• LogD (pH = 7.4): -1.1662247
• Log P: -0.7584559
• 摩尔折射率: 82.1748 cm^3
• 极化性: 31.54663 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6