8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 831465
• Molecular Formular: C17H19FN2O5
• Molecular Mass: 350.3415632
• Monoisotopic Mass: 350.12779994
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C17H19FN2O5/c1-25-13-3-2-10(8-12(13)18)15(22)20-6-4-17(5-7-20)11(16(23)24)9-14(21)19-17/h2-3,8,11H,4-7,9H2,1H3,(H,19,21)(H,23,24)
• InChIKey: ZPAMLTNXKGVIMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(3-fluoro-4-methoxybenzoyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6849396
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9976512
• LogD (pH = 7.4): -3.495767
• Log P: -0.18428303
• Molar Refractivity: 85.3058 cm^3
• Polarizability: 32.38676 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.32
• LOG S: -2.79
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3