7-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 465900
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C17H17FN4O2/c18-13-3-1-2-4-14(13)22-10-12(8-19-22)9-21-6-5-17(11-21)7-15(23)20-16(17)24/h1-4,8,10H,5-7,9,11H2,(H,20,23,24)
• InChIKey: RVCSSVCMSMIJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.149515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0301595
• LogD (pH = 7.4): -0.33441693
• Log P: 0.78132623
• Molar Refractivity: 86.3175 cm^3
• Polarizability: 33.18008 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.02
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3