8-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 658246
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C1(=O)NC2(CC1c1ccccc1)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC2(CC1)NC(=O)C(C2)c1ccccc1)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)12-18-13-19(25-24-18)15-26-10-8-22(9-11-26)14-20(21(27)23-22)17-6-4-3-5-7-17/h3-7,13,16,20H,8-12,14-15H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: YTKAAFFGLRWZBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.891823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88944596
• LogD (pH = 7.4): 2.3909295
• Log P: 2.6115563
• Molar Refractivity: 108.8692 cm^3
• Polarizability: 41.869015 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.22
• LOG S: -3.77
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5