4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 672048
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(C(=O)N2C(c3cnccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N1CCCC1c1cccnc1
• InChI: InChI=1S/C19H17N3O2/c23-18-11-15(14-6-1-2-7-16(14)21-18)19(24)22-10-4-8-17(22)13-5-3-9-20-12-13/h1-3,5-7,9,11-12,17H,4,8,10H2,(H,21,23)
• InChIKey: GGHRTHLGTHPGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 4-{[2-(3-pyridinyl)-1-pyrrolidinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6324177
• LogD (pH = 7.4): 1.700051
• Log P: 1.7010043
• Molar Refractivity: 92.5609 cm^3
• Polarizability: 34.522247 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -1.0
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2