4-{[1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 540789
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O4/c25-20-18(12-17-3-1-2-4-19(17)23-20)21(26)24-10-9-15(13-24)11-14-5-7-16(8-6-14)22(27)28/h1-8,12,15H,9-11,13H2,(H,23,25)(H,27,28)
• InChIKey: LAPDPDHYDXYXEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[1-(2-oxo-1H-quinoline-3-carbonyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 4-({1-[(2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]pyrrolidin-3-yl}methyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3871783
• LogD (pH = 7.4): -0.2872762
• Log P: 2.8315208
• Molar Refractivity: 106.9339 cm^3
• Polarizability: 39.603935 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -4.09
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4