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

• ChemBase编号: 853565
• 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)Cc1cscc1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Cc1ccsc1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O2S/c19-18(20,21)15-4-2-1-3-13(15)9-23-10-14(8-17(23)25)22-16(24)7-12-5-6-26-11-12/h1-6,11,14H,7-10H2,(H,22,24)
• InChIKey: XPNDCTCQCYTEEY-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-3-yl)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-2-(thiophen-3-yl)acetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-(3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.771208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6541388
• LogD (pH = 7.4): 2.6541386
• Log P: 2.6541388
• 摩尔折射率: 91.8774 cm^3
• 极化性: 34.316032 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: -4.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5