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

• ChemBase编号: 735487
• 分子式: C17H23F3N2OS
• 平均质量: 360.4375296
• 单一同位素质量: 360.14831903
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCSC
• Canonical SMILES: CSCCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C17H23F3N2OS/c1-24-10-9-22-15(5-6-16(22)23)7-8-21-12-13-3-2-4-14(11-13)17(18,19)20/h2-4,11,15,21H,5-10,12H2,1H3
• InChIKey: QVZHETFCVAZJLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylsulfanyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(methylsulfanyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(methylthio)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): -0.38053083
• LogD (pH = 7.4): 0.705501
• Log P: 2.794081
• 摩尔折射率: 92.1268 cm^3
• 极化性: 34.821556 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: 3.49
• LOG S: -3.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7