2-[(3,5-difluorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 715337
• Molecular Formular: C19H20F2N4O2
• Molecular Mass: 374.3845064
• Monoisotopic Mass: 374.15543234
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1n[nH]cc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H20F2N4O2/c20-14-7-13(8-15(21)9-14)11-25-12-19(10-17(25)26)2-5-24(6-3-19)18(27)16-1-4-22-23-16/h1,4,7-9H,2-3,5-6,10-12H2,(H,22,23)
• InChIKey: UWEIZHMOBSTACR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-difluorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-[(3,5-difluorophenyl)methyl]-8-(1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3,5-difluorobenzyl)-8-(1H-pyrazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4111156
• LogD (pH = 7.4): 1.4106092
• Log P: 1.4111242
• Molar Refractivity: 95.8517 cm^3
• Polarizability: 35.366898 Å^3
• Polar Surface Area: 69.3 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: 0.1
• LOG S: -3.33
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3