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

• ChemBase编号: 546092
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1cccc(c1)C(=O)O)N(C)C
• InChI: InChI=1S/C15H22N2O3/c1-16(2)13-7-14(10-18)17(9-13)8-11-4-3-5-12(6-11)15(19)20/h3-6,13-14,18H,7-10H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: IRZJEPXTYMHRGF-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4774063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9653292
• LogD (pH = 7.4): -1.8272346
• Log P: -1.8279706
• 摩尔折射率: 78.4051 cm^3
• 极化性: 30.325644 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