N-(2-ethylphenyl)-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide

• ChemBase ID: 416531
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N1(C(=O)C(=O)Nc2c(CC)cccc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: CCc1ccccc1NC(=O)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C18H23N3O3/c1-3-12-6-4-5-7-15(12)19-17(23)18(24)21-13-8-9-14(21)11-20(2)16(22)10-13/h4-7,13-14H,3,8-11H2,1-2H3,(H,19,23)/t13-,14+/m1/s1
• InChIKey: YWRYDKWMNVZGGV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide
• IUPAC Traditional name: N-(2-ethylphenyl)-2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoacetamide
• Synonyms: N-(2-ethylphenyl)-2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.320828
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4781615
• LogD (pH = 7.4): 1.4781126
• Log P: 1.4781622
• Molar Refractivity: 91.2857 cm^3
• Polarizability: 34.527996 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.36
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3