(1R,5R)-3-methanesulfonyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 560539
• Molecular Formular: C15H20F3N3O2S
• Molecular Mass: 363.3984096
• Monoisotopic Mass: 363.12283256
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1cnc(C(F)(F)F)cc1)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2S/c1-24(22,23)21-9-12-2-4-13(10-21)20(8-12)7-11-3-5-14(19-6-11)15(16,17)18/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13-/m1/s1
• InChIKey: IOBMXGVNCKRMII-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-3-(methylsulfonyl)-6-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.49187323
• LogD (pH = 7.4): 0.92813015
• Log P: 1.0998079
• Molar Refractivity: 83.7892 cm^3
• Polarizability: 32.575073 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.49
• LOG S: -2.11
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3