7-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 774826
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: n1(ncc(c1)CN1CC2(COCC2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H22FN3O/c19-16-3-1-4-17(9-16)22-12-15(10-20-22)11-21-7-2-5-18(13-21)6-8-23-14-18/h1,3-4,9-10,12H,2,5-8,11,13-14H2
• InChIKey: NHFBIAOJTWDRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28668717
• LogD (pH = 7.4): 1.4561656
• Log P: 2.6253252
• Molar Refractivity: 88.9848 cm^3
• Polarizability: 34.387077 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -2.86
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3