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

• ChemBase ID: 609886
• Molecular Formular: C17H24FN3O3S
• Molecular Mass: 369.4541632
• Monoisotopic Mass: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc(F)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O3S/c1-19(2)25(23,24)20-10-14-6-7-16(12-20)21(11-14)17(22)9-13-4-3-5-15(18)8-13/h3-5,8,14,16H,6-7,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: KDWBHNPWMUWLSB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5245407
• LogD (pH = 7.4): 0.52454215
• Log P: 0.52454215
• Molar Refractivity: 93.5094 cm^3
• Polarizability: 36.902092 Å^3
• Polar Surface Area: 60.93 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 0.43
• LOG S: -2.26
• Polar Surface Area: 60.93 Å^2