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

• ChemBase ID: 864320
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)c(nn(c1)C)C
• Canonical SMILES: O=C1NC2(CC1c1ccccc1)CCN(CC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C20H24N4O2/c1-14-17(13-23(2)22-14)19(26)24-10-8-20(9-11-24)12-16(18(25)21-20)15-6-4-3-5-7-15/h3-7,13,16H,8-12H2,1-2H3,(H,21,25)
• InChIKey: IOBZHEDYCMQFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(1,3-dimethylpyrazole-4-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68791026
• LogD (pH = 7.4): 0.6880529
• Log P: 0.6880548
• Molar Refractivity: 110.7047 cm^3
• Polarizability: 37.582542 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.24
• LOG S: -2.88
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2