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

• ChemBase ID: 370367
• Molecular Formular: C13H23N5O2S
• Molecular Mass: 313.41902
• Monoisotopic Mass: 313.157246
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3ncc[nH]3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H23N5O2S/c1-16(2)21(19,20)18-8-11-3-4-12(9-18)17(7-11)10-13-14-5-6-15-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,14,15)/t11-,12-/m1/s1
• InChIKey: GPGFSAUGVBDKSL-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.773825
• LogD (pH = 7.4): -1.0369132
• Log P: -1.0002244
• Molar Refractivity: 81.1943 cm^3
• Polarizability: 32.49674 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.02
• LOG S: -0.92
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2