(1S,5R)-3-[2-(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 740293
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: C1(=O)N([C@H]2CN(C(=O)COc3cc(c(cc3)C)C)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N2O3/c1-12-4-7-16(8-13(12)2)23-11-17(21)20-9-14-5-6-15(10-20)19(3)18(14)22/h4,7-8,14-15H,5-6,9-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CZYCAGPNFVLWJZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[2-(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[2-(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(3,4-dimethylphenoxy)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.56505
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7184799
• LogD (pH = 7.4): 1.7184799
• Log P: 1.7184799
• Molar Refractivity: 87.8485 cm^3
• Polarizability: 33.917454 Å^3
• Polar Surface Area: 49.85 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: 1.71
• LOG S: -2.97
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3