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

• ChemBase编号: 530784
• 分子式: C18H17F3N2O2S
• 平均质量: 382.3999896
• 单一同位素质量: 382.09628345
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1sccc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Cc1cccs1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2S/c19-18(20,21)15-6-2-1-4-12(15)10-23-11-13(8-17(23)25)22-16(24)9-14-5-3-7-26-14/h1-7,13H,8-11H2,(H,22,24)
• InChIKey: PMZNBJALQFVDQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747623
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7865782
• LogD (pH = 7.4): 2.786578
• Log P: 2.7865782
• 摩尔折射率: 91.6615 cm^3
• 极化性: 34.318005 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.13
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5