2-(3-chloro-4-hydroxyphenyl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 330159
• 分子式: C18H17ClFNO2
• 平均质量: 333.7844832
• 单一同位素质量: 333.09318469
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1F)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H17ClFNO2/c19-15-9-12(5-6-17(15)22)10-18(23)21-8-7-13(11-21)14-3-1-2-4-16(14)20/h1-6,9,13,22H,7-8,10-11H2
• InChIKey: DBNKQDWCWNAPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-[3-(2-fluorophenyl)pyrrolidin-1-yl]ethanone
• 别名: 2-chloro-4-{2-[3-(2-fluorophenyl)-1-pyrrolidinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5975716
• LogD (pH = 7.4): 3.4884639
• Log P: 3.5991592
• 摩尔折射率: 88.0909 cm^3
• 极化性: 33.620655 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.92
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3