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

• ChemBase编号: 646568
• 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(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)CC(=O)O
• InChI: InChI=1S/C14H19NO3/c16-10-13-3-1-2-11(7-13)6-12-4-5-15(8-12)9-14(17)18/h1-3,7,12,16H,4-6,8-10H2,(H,17,18)
• InChIKey: VQZQQCCQOJVRNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6480017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4807506
• LogD (pH = 7.4): -1.4811233
• Log P: -1.4807276
• 摩尔折射率: 69.5972 cm^3
• 极化性: 26.908813 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