2-[1-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 688987
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: c1(C(=O)N2CC(c3c(C(=O)O)cccc3)CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: OC(=O)c1ccccc1C1CCN(C1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H20N2O5/c1-11-16(12(2)23)9-17(18(24)21-11)19(25)22-8-7-13(10-22)14-5-3-4-6-15(14)20(26)27/h3-6,9,13H,7-8,10H2,1-2H3,(H,21,24)(H,26,27)
• InChIKey: CILDZLRPOLBFPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-acetyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(5-acetyl-6-methyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(5-acetyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8784018
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8531123
• LogD (pH = 7.4): -2.4518213
• Log P: 0.7734238
• Molar Refractivity: 100.4684 cm^3
• Polarizability: 37.192368 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.2
• Polar Surface Area: 107.54 Å^2
• Rotatable Bonds: 4