8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 564778
• Molecular Formular: C19H28F2N4O2
• Molecular Mass: 382.4480264
• Monoisotopic Mass: 382.2180326
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC2(CN(C(=O)CC2)CCC(C)C)CCC1
• Canonical SMILES: CC(CCN1CC2(CCCN(C2)C(=O)c2ccn(n2)C(F)F)CCC1=O)C
• InChI: InChI=1S/C19H28F2N4O2/c1-14(2)5-10-23-12-19(8-4-16(23)26)7-3-9-24(13-19)17(27)15-6-11-25(22-15)18(20)21/h6,11,14,18H,3-5,7-10,12-13H2,1-2H3
• InChIKey: RKWUEKXEKIHHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6630752
• LogD (pH = 7.4): 2.6630757
• Log P: 2.6630757
• Molar Refractivity: 108.9004 cm^3
• Polarizability: 36.892292 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.96
• LOG S: -2.81
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5