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

• ChemBase编号: 703540
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CC)C)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H26N2O3/c1-3-18(2)9-15-10-19(11-16(15)12-20)8-13-4-6-14(7-5-13)17(21)22/h4-7,15-16,20H,3,8-12H2,1-2H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: UOUVGZIZRUOWCQ-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.66745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7892625
• LogD (pH = 7.4): -2.129299
• Log P: -1.7921418
• 摩尔折射率: 88.4763 cm^3
• 极化性: 34.005905 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.09
• LOG S: -2.37
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7