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

• ChemBase ID: 558109
• Molecular Formular: C22H24F3N3O2S
• Molecular Mass: 451.5050696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]propanamide
• Synonyms: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -4.12
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 113.7781 cm^3
• Polarizability: 43.22909 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 9.397617
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9262166
• LogD (pH = 7.4): 2.9826374
• Log P: 2.9873326