4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 466315
• Molecular Formular: C15H20N4O3S
• Molecular Mass: 336.4093
• Monoisotopic Mass: 336.12561152
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c4c(non4)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C15H20N4O3S/c1-23(20,21)19-8-11-5-6-13(10-19)18(7-11)9-12-3-2-4-14-15(12)17-22-16-14/h2-4,11,13H,5-10H2,1H3/t11-,13-/m1/s1
• InChIKey: QPUAYDSJNCMRHF-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.7676364
• LogD (pH = 7.4): -0.065272905
• Log P: 0.40380415
• Molar Refractivity: 86.4212 cm^3
• Polarizability: 34.942146 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -1.91
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 2