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

• ChemBase ID: 639131
• Molecular Formular: C14H18F2N4O2
• Molecular Mass: 312.3151264
• Monoisotopic Mass: 312.13978228
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C14H18F2N4O2/c1-18-9-14(8-11(18)21)3-6-19(7-4-14)12(22)10-2-5-20(17-10)13(15)16/h2,5,13H,3-4,6-9H2,1H3
• InChIKey: FXAMBYFZHIVUQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4516811
• LogD (pH = 7.4): 0.45168155
• Log P: 0.45168155
• Molar Refractivity: 86.0312 cm^3
• Polarizability: 27.80892 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -1.34
• LOG S: -1.64
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2