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

• ChemBase ID: 664559
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-6-18-17(14-22-24-18)20(27)25-11-9-21(10-12-25)13-16(19(26)23-21)15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3,(H,22,24)(H,23,26)
• InChIKey: XCIOMWVDTJGSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7093333
• LogD (pH = 7.4): 1.7094448
• Log P: 1.7094833
• Molar Refractivity: 104.7166 cm^3
• Polarizability: 39.50046 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -2.71
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4