1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-phenylpyrrolidin-2-one

• ChemBase编号: 395408
• 分子式: C18H15F4NO
• 平均质量: 337.3114128
• 单一同位素质量: 337.10897699
• SMILES: N1(C(=O)CC(C1)c1ccccc1)Cc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: O=C1CC(CN1Cc1ccc(cc1F)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C18H15F4NO/c19-16-9-15(18(20,21)22)7-6-13(16)10-23-11-14(8-17(23)24)12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2
• InChIKey: VBSRIYIXPYPPQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-4-phenylpyrrolidin-2-one
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-4-phenylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.887867
• LogD (pH = 7.4): 3.8878672
• Log P: 3.8878672
• 摩尔折射率: 82.5239 cm^3
• 极化性: 30.370308 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.55
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4