2-acetamido-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 859020
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: N1(C(=O)CC(C1)NC(=O)CNC(=O)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)CNC(=O)C
• InChI: InChI=1S/C16H18F3N3O3/c1-10(23)20-7-14(24)21-12-6-15(25)22(9-12)8-11-4-2-3-5-13(11)16(17,18)19/h2-5,12H,6-9H2,1H3,(H,20,23)(H,21,24)
• InChIKey: PXVHHKAJMQZAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: 2-acetamido-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N~2~-acetyl-N~1~-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.661257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.06592626
• LogD (pH = 7.4): -0.065928325
• Log P: -0.06592622
• 摩尔折射率: 82.8532 cm^3
• 极化性: 31.068314 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.8
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5