7-(methylsulfanyl)-3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 685034
• Molecular Formular: C20H21N3OS
• Molecular Mass: 351.46524
• Monoisotopic Mass: 351.14053331
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1C(c2ncccc2)CCC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C20H21N3OS/c1-25-16-8-7-14-11-15(20(24)22-18(14)12-16)13-23-10-4-6-19(23)17-5-2-3-9-21-17/h2-3,5,7-9,11-12,19H,4,6,10,13H2,1H3,(H,22,24)
• InChIKey: GKZNHJVNQCNWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3610935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2368968
• LogD (pH = 7.4): 2.88492
• Log P: 3.2549117
• Molar Refractivity: 105.1165 cm^3
• Polarizability: 39.74241 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -2.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4