2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)acetic acid

• ChemBase编号: 394332
• 分子式: C14H19NO3
• 平均质量: 249.30556
• 单一同位素质量: 249.13649347
• SMILES: N1(CC(=O)O)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)CC(=O)O
• InChI: InChI=1S/C14H19NO3/c16-10-12-3-1-11(2-4-12)7-13-5-6-15(8-13)9-14(17)18/h1-4,13,16H,5-10H2,(H,17,18)
• InChIKey: PDCLCZFVXBFCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)acetic acid
• IUPAC传统名: (3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)acetic acid
• 别名: {3-[4-(hydroxymethyl)benzyl]-1-pyrrolidinyl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.8034883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4806844
• LogD (pH = 7.4): -1.4810259
• Log P: -1.4806463
• 摩尔折射率: 69.5972 cm^3
• 极化性: 26.908768 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 1.24
• LOG S: -4.15
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5