(1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 716994
• Molecular Formular: C17H26FN3O3S
• Molecular Mass: 371.4700432
• Monoisotopic Mass: 371.16789093
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOc1ccc(F)cc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26FN3O3S/c1-19(2)25(22,23)21-12-14-3-6-16(13-21)20(11-14)9-10-24-17-7-4-15(18)5-8-17/h4-5,7-8,14,16H,3,6,9-13H2,1-2H3/t14-,16-/m1/s1
• InChIKey: ZEXBZIGRXURAEQ-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[2-(4-fluorophenoxy)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8141269
• LogD (pH = 7.4): 0.792337
• Log P: 1.1073576
• Molar Refractivity: 95.0685 cm^3
• Polarizability: 37.874264 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -1.93
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4