2-benzyl-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 622830
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)Cc3ccccc3)CCC2)cc(=O)[nH][nH]1
• Canonical SMILES: O=c1[nH][nH]c(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O3/c25-17-11-16(21-22-17)19(27)23-10-4-8-20(13-23)9-7-18(26)24(14-20)12-15-5-2-1-3-6-15/h1-3,5-6,11H,4,7-10,12-14H2,(H2,21,22,25)
• InChIKey: KTZZGYHNDOVRJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-8-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-8-[(5-oxo-2,5-dihydro-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9280195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.36167544
• LogD (pH = 7.4): -0.97596145
• Log P: 0.22613047
• Molar Refractivity: 112.1832 cm^3
• Polarizability: 38.467022 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.69
• LOG S: -2.48
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3