2-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 779679
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccccc1C(=O)O)N(C)C
• InChI: InChI=1S/C15H22N2O3/c1-16(2)12-7-13(10-18)17(9-12)8-11-5-3-4-6-14(11)15(19)20/h3-6,12-13,18H,7-10H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: ZNDUDORPRQTTLY-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1573796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0177293
• LogD (pH = 7.4): -1.8276174
• Log P: -1.8305316
• 摩尔折射率: 78.4051 cm^3
• 极化性: 30.325962 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.43
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5