2-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)propane-1,3-diol

• ChemBase编号: 433696
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: N1(CC(Cc2ccc(cc2)CO)CC1)C(CO)CO
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(CO)CO
• InChI: InChI=1S/C15H23NO3/c17-9-13-3-1-12(2-4-13)7-14-5-6-16(8-14)15(10-18)11-19/h1-4,14-15,17-19H,5-11H2
• InChIKey: WVGSTJLUNZOJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.565998
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8588817
• LogD (pH = 7.4): -1.4036367
• Log P: 0.4515257
• 摩尔折射率: 75.7674 cm^3
• 极化性: 29.474136 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.51
• LOG S: -1.42
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 6