(1S,6R)-9-[2-(trifluoromethoxy)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 857479
• Molecular Formular: C14H15F3N2O4S
• Molecular Mass: 364.3401096
• Monoisotopic Mass: 364.07046263
• SMILES: S(=O)(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)S(=O)(=O)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4S/c15-14(16,17)23-11-3-1-2-4-12(11)24(21,22)19-9-5-6-10(19)8-18-13(20)7-9/h1-4,9-10H,5-8H2,(H,18,20)/t9-,10+/m1/s1
• InChIKey: DGOWWMPXOHYFNK-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[2-(trifluoromethoxy)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[2-(trifluoromethoxy)benzenesulfonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-{[2-(trifluoromethoxy)phenyl]sulfonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.109642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9432763
• LogD (pH = 7.4): 1.9432689
• Log P: 1.9432764
• Molar Refractivity: 73.4949 cm^3
• Polarizability: 30.344234 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.83
• LOG S: -3.42
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2