1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 774066
• 分子式: C21H25NO4
• 平均质量: 355.4275
• 单一同位素质量: 355.17835829
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1ccc(cc1)CO)OC
• InChI: InChI=1S/C21H25NO4/c1-25-18-7-8-20(26-2)19(12-18)17-9-10-22(13-17)21(24)11-15-3-5-16(14-23)6-4-15/h3-8,12,17,23H,9-11,13-14H2,1-2H3
• InChIKey: FQQWJSCEBMGTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0732856
• LogD (pH = 7.4): 2.0732856
• Log P: 2.0732856
• 摩尔折射率: 100.8311 cm^3
• 极化性: 38.935955 Å^3
• 极化表面积: 59.0 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: 1
• Log P: 2.17
• LOG S: -3.65
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6