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

• ChemBase编号: 565949
• 分子式: C18H25F3N2OS
• 平均质量: 374.4641096
• 单一同位素质量: 374.16396909
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCCSC
• Canonical SMILES: CSCCCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H25F3N2OS/c1-25-11-3-10-23-16(6-7-17(23)24)8-9-22-13-14-4-2-5-15(12-14)18(19,20)21/h2,4-5,12,16,22H,3,6-11,13H2,1H3
• InChIKey: BGFPFLBAPNYXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(methylsulfanyl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[3-(methylthio)propyl]-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): -0.1646637
• LogD (pH = 7.4): 0.92136806
• Log P: 3.009948
• 摩尔折射率: 96.8382 cm^3
• 极化性: 36.647133 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.08
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8