3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 325681
• Molecular Formular: C15H16F2N2OS
• Molecular Mass: 310.3621464
• Monoisotopic Mass: 310.09514058
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(CC1)(F)F
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(C1)(F)F
• InChI: InChI=1S/C15H16F2N2OS/c1-21-12-3-2-10-6-11(14(20)18-13(10)7-12)8-19-5-4-15(16,17)9-19/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,20)
• InChIKey: ZCBFJOHUWAPFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylsulfanyl)-1H-quinolin-2-one
• Synonyms: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylthio)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.361234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.602867
• LogD (pH = 7.4): 2.8441708
• Log P: 2.8483062
• Molar Refractivity: 83.0475 cm^3
• Polarizability: 30.47355 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.61
• LOG S: -2.84
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3