2-[4-(1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 774968
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCCn2nccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)CCCn1cccn1
• InChI: InChI=1S/C15H22N4O2/c20-13(4-1-9-19-10-3-8-17-19)18-11-6-15(12-18)5-2-7-16-14(15)21/h3,8,10H,1-2,4-7,9,11-12H2,(H,16,21)
• InChIKey: RFQHXKKHTVOSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[4-(pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[4-(1H-pyrazol-1-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22673082
• LogD (pH = 7.4): -0.22659615
• Log P: -0.22659439
• Molar Refractivity: 89.8322 cm^3
• Polarizability: 30.225323 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.280748

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.78
• LOG S: -1.96
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4