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

• ChemBase ID: 616396
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCc3ccccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C1CC2(CN1CCCc1ccccc1)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C21H26N4O2/c26-19-15-21(16-25(19)12-4-7-17-5-2-1-3-6-17)9-13-24(14-10-21)20(27)18-8-11-22-23-18/h1-3,5-6,8,11H,4,7,9-10,12-16H2,(H,22,23)
• InChIKey: QLAIESWXOYNHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.322478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8589414
• LogD (pH = 7.4): 1.8584352
• Log P: 1.8589503
• Molar Refractivity: 104.7749 cm^3
• Polarizability: 39.58584 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: 0.93
• LOG S: -2.67
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 5