2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.5]decan-3-one

• ChemBase ID: 599698
• Molecular Formular: C21H32N4O2
• Molecular Mass: 372.50438
• Monoisotopic Mass: 372.25252628
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C21H32N4O2/c26-19-15-21(9-3-1-4-10-21)17-23(19)16-20(27)25-13-5-2-7-18(25)8-14-24-12-6-11-22-24/h6,11-12,18H,1-5,7-10,13-17H2
• InChIKey: ARCMMXTWRKLOMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.5]decan-3-one
• Synonyms: 2-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-2-azaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.443995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.574951
• LogD (pH = 7.4): 1.5750855
• Log P: 1.5750872
• Molar Refractivity: 115.3953 cm^3
• Polarizability: 40.52335 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.53
• LOG S: -4.08
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5