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

• ChemBase ID: 564482
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc4c(OCO4)cc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H23N3O5S/c1-18(2)26(22,23)19-8-12-3-5-14(10-19)20(9-12)17(21)13-4-6-15-16(7-13)25-11-24-15/h4,6-7,12,14H,3,5,8-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: DORYASPZPUUJEX-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-(2H-1,3-benzodioxole-5-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(1,3-benzodioxol-5-ylcarbonyl)-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): 0.024906801
• LogD (pH = 7.4): 0.024908299
• Log P: 0.02490832
• Molar Refractivity: 95.0085 cm^3
• Polarizability: 37.677956 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.22
• LOG S: -2.25
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 1