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

• ChemBase编号: 705863
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: N1(CC(Cc2cc(CO)ccc2)CC1)C(CO)CO
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(CO)CO
• InChI: InChI=1S/C15H23NO3/c17-9-14-3-1-2-12(7-14)6-13-4-5-16(8-13)15(10-18)11-19/h1-3,7,13,15,17-19H,4-6,8-11H2
• InChIKey: POWJJNHCXJJLGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.563503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8552709
• LogD (pH = 7.4): -1.3939232
• Log P: 0.4515257
• 摩尔折射率: 75.7674 cm^3
• 极化性: 29.47418 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