(1R,5R)-6-[(2,6-difluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 639847
• Molecular Formular: C16H23F2N3O2S
• Molecular Mass: 359.4345264
• Monoisotopic Mass: 359.14790443
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(F)cccc3F)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1cccc(c1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)F
• InChI: InChI=1S/C16H23F2N3O2S/c1-19(2)24(22,23)21-9-12-6-7-13(10-21)20(8-12)11-14-15(17)4-3-5-16(14)18/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: WALYZSUEBLANKS-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2,6-difluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[(2,6-difluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(2,6-difluorobenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.52526397
• LogD (pH = 7.4): 1.3019453
• Log P: 1.3304831
• Molar Refractivity: 89.3453 cm^3
• Polarizability: 35.06108 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.88
• LOG S: -1.56
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2