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

• ChemBase ID: 655916
• Molecular Formular: C17H18F2N2O4
• Molecular Mass: 352.3326264
• Monoisotopic Mass: 352.12346351
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(cc(cc1)F)F)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(cc1F)F)C
• InChI: InChI=1S/C17H18F2N2O4/c1-20-14(22)9-12(16(24)25)17(20)4-6-21(7-5-17)15(23)11-3-2-10(18)8-13(11)19/h2-3,8,12H,4-7,9H2,1H3,(H,24,25)
• InChIKey: ZPPWADSQJCMBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,4-difluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(2,4-difluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2,4-difluorobenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8022768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.360237
• LogD (pH = 7.4): -2.9215724
• Log P: 0.33976623
• Molar Refractivity: 83.9557 cm^3
• Polarizability: 31.446884 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.98
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2