1-[2-(thiophen-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 844913
• 分子式: C20H23F3N2OS
• 平均质量: 396.4696296
• 单一同位素质量: 396.14831903
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCc1sccc1
• Canonical SMILES: O=C1CCC(N1CCc1cccs1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N2OS/c21-20(22,23)16-4-1-3-15(13-16)14-24-10-8-17-6-7-19(26)25(17)11-9-18-5-2-12-27-18/h1-5,12-13,17,24H,6-11,14H2
• InChIKey: GIHWVGZAJNOIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(thiophen-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(thiophen-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(2-thienyl)ethyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7531157
• LogD (pH = 7.4): 1.8391474
• Log P: 3.9277275
• 摩尔折射率: 101.3688 cm^3
• 极化性: 38.17241 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.56
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8