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

• ChemBase ID: 525152
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2[nH]n(c(=O)c2)c2ccccc2)CCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-2-23-14-21(11-9-18(23)26)10-6-12-24(15-21)20(28)17-13-19(27)25(22-17)16-7-4-3-5-8-16/h3-5,7-8,13,22H,2,6,9-12,14-15H2,1H3
• InChIKey: VNNMMQGFJDNCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0140452
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20422253
• LogD (pH = 7.4): -0.4572491
• Log P: 0.74009985
• Molar Refractivity: 116.9935 cm^3
• Polarizability: 40.290783 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.09
• LOG S: -2.92
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 3