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

• ChemBase编号: 368802
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)Cc1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1ccc(cc1)OCC(=O)O)N(C)C
• InChI: InChI=1S/C16H24N2O4/c1-17(2)13-7-14(10-19)18(9-13)8-12-3-5-15(6-4-12)22-11-16(20)21/h3-6,13-14,19H,7-11H2,1-2H3,(H,20,21)/t13-,14+/m1/s1
• InChIKey: QUUCZIJSQGXXCO-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0956826
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2833931
• LogD (pH = 7.4): -2.1654475
• Log P: -2.1655002
• 摩尔折射率: 83.6967 cm^3
• 极化性: 32.883804 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 0.85
• LOG S: -4.25
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7