(1R,5R)-3-methanesulfonyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 692502
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3oc(nn3)c3ccccc3)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-25(22,23)21-10-13-7-8-15(11-21)20(9-13)12-16-18-19-17(24-16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3/t13-,15-/m1/s1
• InChIKey: IBYINBSBGZBUBM-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8875221
• LogD (pH = 7.4): 0.08401865
• Log P: 0.1331579
• Molar Refractivity: 105.6986 cm^3
• Polarizability: 37.69104 Å^3
• Polar Surface Area: 79.54 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: 1.18
• LOG S: -1.84
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 3