1-(5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase ID: 468240
• Molecular Formular: C21H24F2N4O2
• Molecular Mass: 402.4376664
• Monoisotopic Mass: 402.18673247
• SMILES: c1(C(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H24F2N4O2/c1-14(28)18-10-19(25-24-18)20(29)27-8-6-21(13-27)5-2-7-26(12-21)11-15-3-4-16(22)17(23)9-15/h3-4,9-10H,2,5-8,11-13H2,1H3,(H,24,25)
• InChIKey: BBDBHDONJIAPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decane-2-carbonyl}-1H-pyrazol-3-yl)ethanone
• Synonyms: 1-(5-{[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8931503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6096146
• LogD (pH = 7.4): 1.746523
• Log P: 1.6926949
• Molar Refractivity: 106.3525 cm^3
• Polarizability: 39.371326 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -4.56
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 4