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

• ChemBase编号: 548358
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCC(C)C
• Canonical SMILES: CC(CCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O)C
• InChI: InChI=1S/C19H27F3N2O/c1-14(2)9-11-24-17(6-7-18(24)25)8-10-23-13-15-4-3-5-16(12-15)19(20,21)22/h3-5,12,14,17,23H,6-11,13H2,1-2H3
• InChIKey: WHXUVTYGXYWGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-(3-methylbutyl)-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-(3-methylbutyl)-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): 0.43801808
• LogD (pH = 7.4): 1.5240498
• Log P: 3.61263
• 摩尔折射率: 93.4231 cm^3
• 极化性: 35.410107 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: 4.48
• LOG S: -3.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7