9-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 852506
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(C(=O)N2CC3(OCC2)CCCC3)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H20FN3O2/c19-14-5-3-13(4-6-14)15-11-16(21-20-15)17(23)22-9-10-24-18(12-22)7-1-2-8-18/h3-6,11H,1-2,7-10,12H2,(H,20,21)
• InChIKey: WEWODLRHIUMFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC Traditional name: 9-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• Synonyms: 9-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-6-oxa-9-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3991375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7310977
• LogD (pH = 7.4): 2.7269473
• Log P: 2.7311711
• Molar Refractivity: 88.8526 cm^3
• Polarizability: 34.551422 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.58
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 2