(1R,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 335563
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCO2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(21,22)20-10-14-3-5-15(11-20)19(9-14)8-13-4-6-16-17(7-13)24-12-23-16/h4,6-7,14-15H,3,5,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: WWPOWFIZHLQBLY-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.97273016
• LogD (pH = 7.4): 0.47923407
• Log P: 0.66831267
• Molar Refractivity: 94.6794 cm^3
• Polarizability: 38.14277 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.6
• LOG S: -1.38
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 2