1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 651418
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3ccc(cc3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-28-21-11-8-17(9-12-21)13-22(26)25-15-18-7-10-20(25)16-24(14-18)23(27)19-5-3-2-4-6-19/h2-6,8-9,11-12,18,20H,7,10,13-16H2,1H3/t18-,20+/m0/s1
• InChIKey: LOUCCZCDAGKNCL-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(4-methoxyphenyl)ethanone
• Synonyms: (1S*,5R*)-3-benzoyl-6-[(4-methoxyphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 108.2576 cm^3
• Polarizability: 41.593655 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5920064
• LogD (pH = 7.4): 2.592007
• Log P: 2.592007

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.81