9-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 691257
• Molecular Formular: C17H23F2NO2
• Molecular Mass: 311.3668264
• Monoisotopic Mass: 311.16968542
• SMILES: c1(c(cc(cc1F)OC)F)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C17H23F2NO2/c1-21-13-10-15(18)14(16(19)11-13)12-20-6-2-17(3-7-20)4-8-22-9-5-17/h10-11H,2-9,12H2,1H3
• InChIKey: GYUUPGNPEZUPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[(2,6-difluoro-4-methoxyphenyl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(2,6-difluoro-4-methoxybenzyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.03535078
• LogD (pH = 7.4): 1.7376771
• Log P: 2.6572912
• Molar Refractivity: 82.2117 cm^3
• Polarizability: 31.380297 Å^3
• Polar Surface Area: 21.7 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: 2.49
• LOG S: -2.59
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3