2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-9-oxa-2-azaspiro[5.5]undecane

• ChemBase ID: 679332
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n12c(N3CC4(CCC3)CCOCC4)cc(nc1ccn2)CC
• Canonical SMILES: CCc1cc(N2CCCC3(C2)CCOCC3)n2c(n1)ccn2
• InChI: InChI=1S/C17H24N4O/c1-2-14-12-16(21-15(19-14)4-8-18-21)20-9-3-5-17(13-20)6-10-22-11-7-17/h4,8,12H,2-3,5-7,9-11,13H2,1H3
• InChIKey: NSBVWOMXJKMLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-9-oxa-2-azaspiro[5.5]undecane
• IUPAC Traditional name: 2-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-9-oxa-2-azaspiro[5.5]undecane
• Synonyms: 2-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-9-oxa-2-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4529903
• LogD (pH = 7.4): 2.4530363
• Log P: 2.453037
• Molar Refractivity: 97.2349 cm^3
• Polarizability: 32.935234 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.42
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 2