8-(1-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 684269
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)cn(nc1)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)10-21-12-17(8-15(21)22)4-6-20(7-5-17)16(23)14-9-18-19(3)11-14/h9,11,13H,4-8,10,12H2,1-3H3
• InChIKey: SKLGITFPBPUSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-methyl-1H-pyrazole-4-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-methylpropyl)-8-(1-methylpyrazole-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38336173
• LogD (pH = 7.4): 0.38337597
• Log P: 0.38337615
• Molar Refractivity: 100.1385 cm^3
• Polarizability: 33.61123 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: 0.19
• LOG S: -2.99
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3