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

• ChemBase编号: 323862
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H22FNO3/c21-18-10-15(4-5-19(18)24)11-20(25)22-7-6-16(12-22)8-14-2-1-3-17(9-14)13-23/h1-5,9-10,16,23-24H,6-8,11-13H2
• InChIKey: JHGUNXCLXYPCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• 别名: 2-fluoro-4-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6717997
• LogD (pH = 7.4): 2.6318843
• Log P: 2.6723335
• 摩尔折射率: 94.703 cm^3
• 极化性: 36.014145 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.02
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5