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

• ChemBase编号: 556985
• 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(CC1CN(CC1)C(C)C)C)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)20-8-7-15(12-20)11-19(3)10-14-5-6-17(23-4)16(9-14)18(21)22/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,21,22)
• InChIKey: HTBMNWBPCYUDPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2656798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6725447
• LogD (pH = 7.4): -0.95677996
• Log P: -0.49615622
• 摩尔折射率: 93.0568 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7