8-(4-carboxyquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 537164
• Molecular Formular: C19H19N3O5
• Molecular Mass: 369.37126
• Monoisotopic Mass: 369.13247072
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc3c(c(c1)C(=O)O)cccc3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc2ccccc2c(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c23-16-10-13(18(26)27)19(21-16)5-7-22(8-6-19)15-9-12(17(24)25)11-3-1-2-4-14(11)20-15/h1-4,9,13H,5-8,10H2,(H,21,23)(H,24,25)(H,26,27)
• InChIKey: HJETZZARIKFLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-carboxyquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(4-carboxyquinolin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 2-(4-carboxy-2-oxo-1,8-diazaspiro[4.5]dec-8-yl)quinoline-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8919902
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.6169119
• LogD (pH = 7.4): -4.981116
• Log P: 0.5479152
• Molar Refractivity: 95.674 cm^3
• Polarizability: 37.291756 Å^3
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.55
• LOG S: -2.73
• Polar Surface Area: 119.83 Å^2
• Rotatable Bonds: 3