9-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-6-oxa-9-azaspiro[4.5]decane

• ChemBase ID: 433050
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: n1(ncc(c1)CN1CC2(OCC1)CCCC2)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H22FN3O/c19-16-4-3-5-17(10-16)22-13-15(11-20-22)12-21-8-9-23-18(14-21)6-1-2-7-18/h3-5,10-11,13H,1-2,6-9,12,14H2
• InChIKey: ZZTVVOJTJZMRTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5942096
• LogD (pH = 7.4): 3.0255296
• Log P: 3.203133
• Molar Refractivity: 88.5561 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: 2.64
• LOG S: -2.75
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 3