2-ethyl-8-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 694233
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H26N4O2/c1-3-24-15-21(14-19(24)26)9-11-25(12-10-21)20(27)17-13-18(23(2)22-17)16-7-5-4-6-8-16/h4-8,13H,3,9-12,14-15H2,1-2H3
• InChIKey: BLKRYPVADQITBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-(1-methyl-5-phenyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-ethyl-8-(1-methyl-5-phenylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-ethyl-8-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4489563
• LogD (pH = 7.4): 1.4489577
• Log P: 1.4489578
• Molar Refractivity: 115.7846 cm^3
• Polarizability: 40.84621 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.6
• LOG S: -2.38
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3