(1S,5R)-3-(butane-1-sulfonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 848240
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: N1(C(=O)[C@@H]2CN(S(=O)(=O)CCCC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CCCCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O4S/c1-4-5-8-25(22,23)19-9-14-6-7-15(10-19)20(17(14)21)11-16-12(2)18-24-13(16)3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: GWQNYMIYWSZFGR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(butane-1-sulfonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(butane-1-sulfonyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(butylsulfonyl)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.565768
• LogD (pH = 7.4): 0.5658101
• Log P: 0.5658106
• Molar Refractivity: 95.1982 cm^3
• Polarizability: 37.084026 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -3.28
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5