2-methyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 551095
• Molecular Formular: C14H19F3N4O
• Molecular Mass: 316.3220696
• Monoisotopic Mass: 316.15109591
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-20-5-2-13(9-20)3-6-21(7-4-13)12(22)10-8-11(19-18-10)14(15,16)17/h8H,2-7,9H2,1H3,(H,18,19)
• InChIKey: CARHCSHZRRMGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-methyl-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-methyl-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2091088
• LogD (pH = 7.4): -0.8990991
• Log P: -0.09550511
• Molar Refractivity: 77.032 cm^3
• Polarizability: 27.842873 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.03
• LOG S: -2.39
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 1