3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,2,2-trifluoroethyl)propanamide

• ChemBase编号: 629139
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCC(F)(F)F)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c1-12-2-4-13(5-3-12)10-16(9-7-15(24)22-16)8-6-14(23)21-11-17(18,19)20/h2-5H,6-11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: BDNDJTOTOTWIMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• IUPAC传统名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(2,2,2-trifluoroethyl)propanamide
• 别名: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-(2,2,2-trifluoroethyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.082789
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.305959
• LogD (pH = 7.4): 2.3051713
• Log P: 2.3059692
• 摩尔折射率: 83.9345 cm^3
• 极化性: 31.488932 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.01
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6