(1S,5R)-3-(oxan-4-yl)-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 818297
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)c1cccnc1
• InChI: InChI=1S/C17H25N3O3S/c21-24(22,17-2-1-7-18-10-17)20-12-14-3-4-16(20)13-19(11-14)15-5-8-23-9-6-15/h1-2,7,10,14-16H,3-6,8-9,11-13H2/t14-,16+/m0/s1
• InChIKey: GOBUCQYQODETSJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(oxan-4-yl)-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(oxan-4-yl)-6-(pyridine-3-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-pyridinylsulfonyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5089054
• LogD (pH = 7.4): -0.73602104
• Log P: 0.18734811
• Molar Refractivity: 92.1994 cm^3
• Polarizability: 36.859856 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.02
• LOG S: -3.33
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 2