methyl 8-{[2-(difluoromethoxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase ID: 350092
• Molecular Formular: C21H28F2N2O6
• Molecular Mass: 442.4536264
• Monoisotopic Mass: 442.19154307
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1c(OC(F)F)cccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1OC(F)F)C(=O)OC
• InChI: InChI=1S/C21H28F2N2O6/c1-28-11-12-30-25-18(26)13-16(19(27)29-2)21(25)7-9-24(10-8-21)14-15-5-3-4-6-17(15)31-20(22)23/h3-6,16,20H,7-14H2,1-2H3
• InChIKey: IIJUKKPFWCERSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-{[2-(difluoromethoxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC Traditional name: methyl 8-{[2-(difluoromethoxy)phenyl]methyl}-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• Synonyms: methyl 8-[2-(difluoromethoxy)benzyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.863665
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.28113216
• LogD (pH = 7.4): 1.3589709
• Log P: 1.7168752
• Molar Refractivity: 106.8287 cm^3
• Polarizability: 41.666782 Å^3
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.28
• LOG S: -3.52
• Polar Surface Area: 77.54 Å^2
• Rotatable Bonds: 10