1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 532995
• Molecular Formular: C13H20N4O4S2
• Molecular Mass: 360.4523
• Monoisotopic Mass: 360.09259714
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CSc3oc(nn3)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CSc1nnc(o1)C
• InChI: InChI=1S/C13H20N4O4S2/c1-9-14-15-13(21-9)22-8-12(18)17-6-10-3-4-11(17)7-16(5-10)23(2,19)20/h10-11H,3-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: MDZIHSNUDFZOET-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• Synonyms: (1R*,5R*)-6-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.662334
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6635848
• LogD (pH = 7.4): -1.6635848
• Log P: -1.6635848
• Molar Refractivity: 87.248 cm^3
• Polarizability: 33.953896 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.18
• LOG S: -2.98
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 3