(1S,5R)-6-methyl-3-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 335232
• Molecular Formular: C16H17F3N2O2
• Molecular Mass: 326.3135896
• Monoisotopic Mass: 326.12421245
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O2/c1-20-13-7-4-11(14(20)22)8-21(9-13)15(23)10-2-5-12(6-3-10)16(17,18)19/h2-3,5-6,11,13H,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: LJLQEPZGIHZFKF-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9067563
• LogD (pH = 7.4): 1.9067565
• Log P: 1.9067565
• Molar Refractivity: 78.4482 cm^3
• Polarizability: 28.833797 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2