8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 610661
• Molecular Formular: C19H19F2N3O3
• Molecular Mass: 375.3692664
• Monoisotopic Mass: 375.13944792
• SMILES: c12c(N3CCC4(C(C(=O)O)CC(=O)N4)CC3)cc(nc1c(cc(c2)F)F)C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1cc(C)nc2c1cc(F)cc2F)C(=O)O
• InChI: InChI=1S/C19H19F2N3O3/c1-10-6-15(12-7-11(20)8-14(21)17(12)22-10)24-4-2-19(3-5-24)13(18(26)27)9-16(25)23-19/h6-8,13H,2-5,9H2,1H3,(H,23,25)(H,26,27)
• InChIKey: LLEICVIBRPFINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(6,8-difluoro-2-methylquinolin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 93.1286 cm^3
• Polarizability: 36.101486 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.8138573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.53757006
• LogD (pH = 7.4): -1.9955521
• Log P: -0.20848161

供应商提供(Chembridge)

• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.96