1-(2-oxo-1,2-dihydroquinoline-4-amido)cyclopentane-1-carboxylic acid

• ChemBase ID: 504509
• Molecular Formular: C16H16N2O4
• Molecular Mass: 300.30924
• Monoisotopic Mass: 300.111007
• SMILES: c1(C(=O)NC2(C(=O)O)CCCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC(=O)C1(CCCC1)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N2O4/c19-13-9-11(10-5-1-2-6-12(10)17-13)14(20)18-16(15(21)22)7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2,(H,17,19)(H,18,20)(H,21,22)
• InChIKey: GGLWEYNGVLMTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-1,2-dihydroquinoline-4-amido)cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-oxo-1H-quinoline-4-amido)cyclopentane-1-carboxylic acid
• Synonyms: 1-{[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]amino}cyclopentanecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5793536
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.34951892
• LogD (pH = 7.4): -1.7843542
• Log P: 1.5657953
• Molar Refractivity: 80.5349 cm^3
• Polarizability: 30.076447 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.74
• LOG S: -2.02
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3