3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 459901
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: C(=O)(N1CC(NC(=O)C)CC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c1-9(21)18-12-5-6-20(8-12)13(22)19-11-4-2-3-10(7-11)14(15,16)17/h2-4,7,12H,5-6,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QTIVJRYZZOJOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.14465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1726758
• LogD (pH = 7.4): 1.1726751
• Log P: 1.172676
• 摩尔折射率: 75.325 cm^3
• 极化性: 27.270233 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.12
• LOG S: -2.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3