5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 682710
• Molecular Formular: C14H14N4O4
• Molecular Mass: 302.28536
• Monoisotopic Mass: 302.10150495
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1[C@H]3CC(=O)NC[C@@H]1CC3)cc2)[O-]
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C14H14N4O4/c19-13-6-9-2-3-10(7-15-13)17(9)14(20)8-1-4-12-11(5-8)16-22-18(12)21/h1,4-5,9-10H,2-3,6-7H2,(H,15,19)/t9-,10+/m1/s1
• InChIKey: BFADFWRUCOLIDI-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: (1S*,6R*)-9-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.781503
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2123001
• LogD (pH = 7.4): -1.2123002
• Log P: -1.2123
• Molar Refractivity: 97.2244 cm^3
• Polarizability: 29.03351 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.37
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 1