8-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase ID: 718597
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C18H22N4O2/c23-17(16-13-15(20-21-16)14-5-1-2-9-19-14)22-10-3-6-18(8-11-22)7-4-12-24-18/h1-2,5,9,13H,3-4,6-8,10-12H2,(H,20,21)
• InChIKey: SPBMVZZYXVQXAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC Traditional name: 8-[5-(pyridin-2-yl)-2H-pyrazole-3-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• Synonyms: 8-[(3-pyridin-2-yl-1H-pyrazol-5-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5045747
• LogD (pH = 7.4): 1.4893221
• Log P: 1.5047919
• Molar Refractivity: 91.2807 cm^3
• Polarizability: 35.844044 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -2.7
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2