4-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 843525
• 分子式: C17H26N2O4
• 平均质量: 322.39934
• 单一同位素质量: 322.18925732
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCO)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H26N2O4/c1-18(6-7-20)9-15-10-19(11-16(15)12-21)8-13-2-4-14(5-3-13)17(22)23/h2-5,15-16,20-21H,6-12H2,1H3,(H,22,23)/t15-,16-/m1/s1
• InChIKey: DDAFXDHENADQPS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 4-{[(3R*,4R*)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.667422
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.6539607
• LogD (pH = 7.4): -3.0757203
• Log P: -2.8584673
• 摩尔折射率: 90.02 cm^3
• 极化性: 34.637333 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.17
• LOG S: -1.7
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 8