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

• ChemBase ID: 783439
• Molecular Formular: C16H23ClFN3O2S
• Molecular Mass: 375.8891232
• Monoisotopic Mass: 375.11835389
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)F)Cl)N(C)C
• Canonical SMILES: Fc1ccc(cc1Cl)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23ClFN3O2S/c1-19(2)24(22,23)21-10-13-3-5-14(11-21)20(9-13)8-12-4-6-16(18)15(17)7-12/h4,6-7,13-14H,3,5,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: ZVDNOBCXPPETEF-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[(3-chloro-4-fluorophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(3-chloro-4-fluorobenzyl)-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): 0.77086943
• LogD (pH = 7.4): 1.7426538
• Log P: 1.7918258
• Molar Refractivity: 93.9337 cm^3
• Polarizability: 37.269028 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: 1.5
• LOG S: -2.21
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 2