8-(3-methyl-1H-pyrazole-5-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 625312
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-17-14-19(24-23-17)21(28)25-12-9-22(10-13-25)15-20(27)26(16-22)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,14H,5,8-13,15-16H2,1H3,(H,23,24)
• InChIKey: NIVXNGAMNHPMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-methyl-1H-pyrazole-5-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(5-methyl-2H-pyrazole-3-carbonyl)-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(3-phenylpropyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5242871
• LogD (pH = 7.4): 1.5229608
• Log P: 1.5244712
• Molar Refractivity: 109.6159 cm^3
• Polarizability: 41.343376 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.39
• LOG S: -3.16
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5