3,3,3-trifluoro-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propanamide

• ChemBase编号: 676195
• 分子式: C15H14F6N2O2
• 平均质量: 368.2742792
• 单一同位素质量: 368.09594702
• SMILES: N1(C(=O)CC(C1)NC(=O)CC(F)(F)F)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC(F)(F)F)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H14F6N2O2/c16-14(17,18)6-12(24)22-10-5-13(25)23(8-10)7-9-3-1-2-4-11(9)15(19,20)21/h1-4,10H,5-8H2,(H,22,24)
• InChIKey: LGTUYRLAHTUYSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.754489
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1042984
• LogD (pH = 7.4): 2.1026087
• Log P: 2.10432
• 摩尔折射率: 75.6091 cm^3
• 极化性: 27.635893 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: 3.43
• LOG S: -3.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4