(1R,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 496055
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(c4ncc[nH]4)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H22N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)16-5-3-2-4-15(16)17-19-8-9-20-17/h2-5,8-9,13-14H,6-7,10-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
• InChIKey: KBDZGKASYDJTND-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(1H-imidazol-2-yl)benzoyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2488698
• LogD (pH = 7.4): 0.29774344
• Log P: 0.31667736
• Molar Refractivity: 108.7299 cm^3
• Polarizability: 38.85299 Å^3
• Polar Surface Area: 86.37 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: -0.25
• LOG S: -3.03
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2