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

• ChemBase ID: 457813
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CC)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2[nH]nc(c2)c2ccccc2O)CCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-2-24-13-21(10-8-19(24)27)9-5-11-25(14-21)20(28)17-12-16(22-23-17)15-6-3-4-7-18(15)26/h3-4,6-7,12,26H,2,5,8-11,13-14H2,1H3,(H,22,23)
• InChIKey: FMFGGDCSUWEWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.803677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6219702
• LogD (pH = 7.4): 1.6055446
• Log P: 1.6221925
• Molar Refractivity: 106.9965 cm^3
• Polarizability: 41.541965 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.07
• LOG S: -2.78
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 3