(1S,5R)-3-benzyl-6-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 568950
• Molecular Formular: C22H24F2N2O2
• Molecular Mass: 386.4349664
• Monoisotopic Mass: 386.18058446
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(c(c1F)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H24F2N2O2/c1-28-19-10-9-18(20(23)21(19)24)22(27)26-13-16-7-8-17(26)14-25(12-16)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: XVJJNQPOBNSURM-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(2,3-difluoro-4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7155251
• LogD (pH = 7.4): 2.47587
• Log P: 3.5406497
• Molar Refractivity: 104.3099 cm^3
• Polarizability: 39.413433 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.54
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4