8-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 403006
• Molecular Formular: C12H18N4O3S
• Molecular Mass: 298.36132
• Monoisotopic Mass: 298.10996146
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C12H18N4O3S/c1-15-8-10(7-14-15)20(18,19)16-4-2-12(3-5-16)6-11(17)13-9-12/h7-8H,2-6,9H2,1H3,(H,13,17)
• InChIKey: YZEWRTNEJAHKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1-methylpyrazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.472341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3292154
• LogD (pH = 7.4): -1.329213
• Log P: -1.3292127
• Molar Refractivity: 84.5771 cm^3
• Polarizability: 28.783617 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.2
• LOG S: -1.66
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 1