3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 558109
• 分子式: C22H24F3N3O2S
• 平均质量: 451.5050696
• 单一同位素质量: 451.15413268
• SMILES: C(C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)c1cnccc1)(F)(F)F
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(C(F)(F)F)c2cccnc2)CCC(=O)N1
• InChI: InChI=1S/C22H24F3N3O2S/c1-31-17-6-4-15(5-7-17)13-21(11-9-19(30)28-21)10-8-18(29)27-20(22(23,24)25)16-3-2-12-26-14-16/h2-7,12,14,20H,8-11,13H2,1H3,(H,27,29)(H,28,30)
• InChIKey: KWCSFJLEVYRIFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

理论计算性质

Provided by Chembridge

• Log P: 2.74
• LOG S: -4.12
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 113.7781 cm^3
• 极化性: 43.22909 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 9.397617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9262166
• LogD (pH = 7.4): 2.9826374
• Log P: 2.9873326