(1S,5R)-6-methyl-3-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 375026
• Molecular Formular: C17H18F4N2O3
• Molecular Mass: 374.3300328
• Monoisotopic Mass: 374.12535533
• SMILES: N1(C(=O)c2c(OC(C(F)F)(F)F)cccc2)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)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C17H18F4N2O3/c1-22-11-7-6-10(14(22)24)8-23(9-11)15(25)12-4-2-3-5-13(12)26-17(20,21)16(18)19/h2-5,10-11,16H,6-9H2,1H3/t10-,11+/m0/s1
• InChIKey: MDGFFQHILREEIG-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.811527
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.185711
• LogD (pH = 7.4): 2.1857111
• Log P: 2.1857111
• Molar Refractivity: 84.0632 cm^3
• Polarizability: 31.282541 Å^3
• Polar Surface Area: 49.85 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: 1.69
• LOG S: -3.37
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4