8-[2-(1H-pyrazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 429358
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CNC(=O)C2)n1cccn1
• InChI: InChI=1S/C15H22N4O2/c1-2-12(19-7-3-6-17-19)14(21)18-8-4-15(5-9-18)10-13(20)16-11-15/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,16,20)
• InChIKey: SMRPVKIWLNMAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(1H-pyrazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[2-(pyrazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[2-(1H-pyrazol-1-yl)butanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1730206
• LogD (pH = 7.4): -0.17291743
• Log P: -0.17291605
• Molar Refractivity: 89.3439 cm^3
• Polarizability: 30.224726 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.38
• LOG S: -2.3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3