2-(6-oxo-1,6-dihydropyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 685151
• Molecular Formular: C16H14N2O4
• Molecular Mass: 298.29336
• Monoisotopic Mass: 298.09535694
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)C(Cc2c(C1)cccc2)C(=O)O
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1Cc2ccccc2CC1C(=O)O
• InChI: InChI=1S/C16H14N2O4/c19-14-7-3-6-12(17-14)15(20)18-9-11-5-2-1-4-10(11)8-13(18)16(21)22/h1-7,13H,8-9H2,(H,17,19)(H,21,22)
• InChIKey: HIXLOIYNMPUUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-oxo-1,6-dihydropyridine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-(6-oxo-1H-pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.738599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.022361
• LogD (pH = 7.4): -2.552922
• Log P: 0.73919916
• Molar Refractivity: 80.7183 cm^3
• Polarizability: 29.772938 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -2.62
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2