6-(4-fluorophenyl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid

• ChemBase ID: 318909
• Molecular Formular: C20H20FN3O4
• Molecular Mass: 385.3889032
• Monoisotopic Mass: 385.14378436
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1ccc(c(n1)N1CCCC2(C1)OC(=O)N(C2)C)C(=O)O
• InChI: InChI=1S/C20H20FN3O4/c1-23-11-20(28-19(23)27)9-2-10-24(12-20)17-15(18(25)26)7-8-16(22-17)13-3-5-14(21)6-4-13/h3-8H,2,9-12H2,1H3,(H,25,26)
• InChIKey: GXXYDWRFVUFZAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-fluorophenyl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-fluorophenyl)-2-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• Synonyms: 6-(4-fluorophenyl)-2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.032439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9684685
• LogD (pH = 7.4): 0.56505615
• Log P: 2.1339626
• Molar Refractivity: 99.9257 cm^3
• Polarizability: 38.72366 Å^3
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.02
• LOG S: -3.73
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 3