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

• ChemBase编号: 772774
• 分子式: C20H22FNO4
• 平均质量: 359.3913832
• 单一同位素质量: 359.15328641
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)Cc1ccc(c(c1)F)O)OC
• InChI: InChI=1S/C20H22FNO4/c1-25-15-4-6-19(26-2)16(11-15)14-7-8-22(12-14)20(24)10-13-3-5-18(23)17(21)9-13/h3-6,9,11,14,23H,7-8,10,12H2,1-2H3
• InChIKey: BJYQLYBNCCJWDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6792383
• LogD (pH = 7.4): 2.639323
• Log P: 2.679772
• 摩尔折射率: 96.2125 cm^3
• 极化性: 36.77445 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.67
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5