2-butyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 356633
• Molecular Formular: C18H25F3N4O2
• Molecular Mass: 386.4119096
• Monoisotopic Mass: 386.19296072
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H25F3N4O2/c1-2-3-8-24-11-17(7-5-15(24)26)6-4-9-25(12-17)16(27)13-10-14(23-22-13)18(19,20)21/h10H,2-9,11-12H2,1H3,(H,22,23)
• InChIKey: YDBDVZXASXMBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.339039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.122858
• LogD (pH = 7.4): 2.07739
• Log P: 2.123472
• Molar Refractivity: 94.9781 cm^3
• Polarizability: 34.897484 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -3.48
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5