2-(3,4-dimethoxyphenyl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 607301
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H27NO4/c1-26-20-8-7-18(12-21(20)27-2)13-22(25)23-10-9-19(14-23)11-16-3-5-17(15-24)6-4-16/h3-8,12,19,24H,9-11,13-15H2,1-2H3
• InChIKey: QYKJIVCKZCYZIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: [4-({1-[(3,4-dimethoxyphenyl)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5178542
• LogD (pH = 7.4): 2.5178542
• Log P: 2.5178542
• 摩尔折射率: 105.4321 cm^3
• 极化性: 40.77996 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.0
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7