8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 856036
• Molecular Formular: C17H18F4N2O3
• Molecular Mass: 374.3300328
• Monoisotopic Mass: 374.12535533
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(C(F)(F)F)c(cc1)F)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc(c(c1)C(F)(F)F)F)C(=O)O
• InChI: InChI=1S/C17H18F4N2O3/c18-13-2-1-10(7-11(13)17(19,20)21)9-23-5-3-16(4-6-23)12(15(25)26)8-14(24)22-16/h1-2,7,12H,3-6,8-9H2,(H,22,24)(H,25,26)
• InChIKey: DMXKMYFIOAPQMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[4-fluoro-3-(trifluoromethyl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6130075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1800339
• LogD (pH = 7.4): -1.4946147
• Log P: -1.1851238
• Molar Refractivity: 84.4872 cm^3
• Polarizability: 31.566803 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.71
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4