1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one

• ChemBase编号: 439807
• 分子式: C17H20F4N2O
• 平均质量: 344.3471128
• 单一同位素质量: 344.15117615
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(=O)CCC1CCNCC=C
• Canonical SMILES: C=CCNCCC1CCC(=O)N1Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O/c1-2-8-22-9-7-14-5-6-16(24)23(14)11-12-3-4-13(10-15(12)18)17(19,20)21/h2-4,10,14,22H,1,5-9,11H2
• InChIKey: JKXKXFCGXZEMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-{2-[(prop-2-en-1-yl)amino]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-[2-(prop-2-en-1-ylamino)ethyl]pyrrolidin-2-one
• 别名: 5-[2-(allylamino)ethyl]-1-[2-fluoro-4-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.31672174
• LogD (pH = 7.4): 0.6575363
• Log P: 2.8756635
• 摩尔折射率: 84.38 cm^3
• 极化性: 31.289957 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7