8-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 553379
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1cn(C)c2c(c1=O)cccc2)C(=O)O
• InChI: InChI=1S/C20H21N3O5/c1-22-11-13(17(25)12-4-2-3-5-15(12)22)18(26)23-8-6-20(7-9-23)14(19(27)28)10-16(24)21-20/h2-5,11,14H,6-10H2,1H3,(H,21,24)(H,27,28)
• InChIKey: FAKNSOAXNOTTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(1-methyl-4-oxoquinoline-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(1-methyl-4-oxo-1,4-dihydroquinolin-3-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8843448
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0482006
• LogD (pH = 7.4): -3.648839
• Log P: -0.427037
• Molar Refractivity: 100.6398 cm^3
• Polarizability: 37.88858 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.32
• LOG S: -2.18
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 2