2-(2-acetyl-4,5-dimethoxyphenyl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide

• ChemBase ID: 776005
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: c1(c(cc(c(c1)OC)OC)C(=O)C)CC(=O)NC1CN2CCC1CC2
• Canonical SMILES: COc1cc(CC(=O)NC2CN3CCC2CC3)c(cc1OC)C(=O)C
• InChI: InChI=1S/C19H26N2O4/c1-12(22)15-10-18(25-3)17(24-2)8-14(15)9-19(23)20-16-11-21-6-4-13(16)5-7-21/h8,10,13,16H,4-7,9,11H2,1-3H3,(H,20,23)
• InChIKey: HTLVRGKSIKIJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetyl-4,5-dimethoxyphenyl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide
• IUPAC Traditional name: 2-(2-acetyl-4,5-dimethoxyphenyl)-N-{1-azabicyclo[2.2.2]octan-3-yl}acetamide
• Synonyms: 2-(2-acetyl-4,5-dimethoxyphenyl)-N-1-azabicyclo[2.2.2]oct-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.05458
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2045264
• LogD (pH = 7.4): 0.36724132
• Log P: 0.64568156
• Molar Refractivity: 95.384 cm^3
• Polarizability: 36.961014 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -1.5
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4