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

• ChemBase ID: 789579
• Molecular Formular: C16H23Cl2N3O2S
• Molecular Mass: 392.34372
• Monoisotopic Mass: 391.08880335
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(cc(cc3)Cl)Cl)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23Cl2N3O2S/c1-19(2)24(22,23)21-9-12-3-6-15(11-21)20(8-12)10-13-4-5-14(17)7-16(13)18/h4-5,7,12,15H,3,6,8-11H2,1-2H3/t12-,15-/m1/s1
• InChIKey: HVXARLMSFRYIGQ-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2,4-dichlorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[(2,4-dichlorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(2,4-dichlorobenzyl)-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): 1.3780304
• LogD (pH = 7.4): 2.2189362
• Log P: 2.2531686
• Molar Refractivity: 98.5221 cm^3
• Polarizability: 39.43624 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: 1.94
• LOG S: -2.71
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2