8-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 538207
• Molecular Formular: C20H19F2N3O
• Molecular Mass: 355.3811664
• Monoisotopic Mass: 355.14961868
• SMILES: N1=C(NC(=O)C21CCN(Cc1cc(cc(c1)F)F)CC2)c1ccccc1
• Canonical SMILES: Fc1cc(CN2CCC3(CC2)N=C(NC3=O)c2ccccc2)cc(c1)F
• InChI: InChI=1S/C20H19F2N3O/c21-16-10-14(11-17(22)12-16)13-25-8-6-20(7-9-25)19(26)23-18(24-20)15-4-2-1-3-5-15/h1-5,10-12H,6-9,13H2,(H,23,24,26)
• InChIKey: JXZGJTKLMCDBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(3,5-difluorobenzyl)-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.518407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0399119
• LogD (pH = 7.4): 2.670637
• Log P: 3.0149913
• Molar Refractivity: 95.6333 cm^3
• Polarizability: 35.981052 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.48
• LOG S: -3.05
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3