2-[(2,6-difluoro-3-methylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase ID: 514122
• Molecular Formular: C17H23F2NO
• Molecular Mass: 295.3674264
• Monoisotopic Mass: 295.1747708
• SMILES: c1(c(c(ccc1F)C)F)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: Fc1ccc(c(c1CN1CCCC2(C1)CCOCC2)F)C
• InChI: InChI=1S/C17H23F2NO/c1-13-3-4-15(18)14(16(13)19)11-20-8-2-5-17(12-20)6-9-21-10-7-17/h3-4H,2,5-12H2,1H3
• InChIKey: DDNHHSCQGJLKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-difluoro-3-methylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC Traditional name: 2-[(2,6-difluoro-3-methylphenyl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• Synonyms: 2-(2,6-difluoro-3-methylbenzyl)-9-oxa-2-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0950621
• LogD (pH = 7.4): 2.8483207
• Log P: 3.4842913
• Molar Refractivity: 80.6357 cm^3
• Polarizability: 30.597054 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -3.15
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2