2-(dimethylamino)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 613485
• Molecular Formular: C19H23FN6O
• Molecular Mass: 370.4239232
• Monoisotopic Mass: 370.19173761
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cn(nc1)c1c(F)cccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H23FN6O/c1-24(2)18-22-17(27)19(23-18)7-9-25(10-8-19)12-14-11-21-26(13-14)16-6-4-3-5-15(16)20/h3-6,11,13H,7-10,12H2,1-2H3,(H,22,23,27)
• InChIKey: JPUPKURMEUJYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4219273
• LogD (pH = 7.4): 0.6794865
• Log P: 1.36714
• Molar Refractivity: 101.9762 cm^3
• Polarizability: 38.635563 Å^3
• Polar Surface Area: 65.76 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: 1.64
• LOG S: -3.3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 4