2-(2H-1,3-benzodioxol-5-yloxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 644729
• 分子式: C21H23NO5
• 平均质量: 369.41102
• 单一同位素质量: 369.15762284
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23NO5/c23-12-17-3-1-2-15(9-17)8-16-6-7-22(11-16)21(24)13-25-18-4-5-19-20(10-18)27-14-26-19/h1-5,9-10,16,23H,6-8,11-14H2
• InChIKey: WIFGPJNKIANMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [3-({1-[(1,3-benzodioxol-5-yloxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.990128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.138994
• LogD (pH = 7.4): 2.138994
• Log P: 2.138994
• 摩尔折射率: 99.5128 cm^3
• 极化性: 38.901295 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.79
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6