4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-2,1,3-benzoxadiazole

• ChemBase ID: 638958
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c12c(CN3C[C@H]4N[C@@H](CC3)CC4)cccc1non2
• Canonical SMILES: c1cc(CN2CC[C@@H]3N[C@H](C2)CC3)c2c(c1)non2
• InChI: InChI=1S/C14H18N4O/c1-2-10(14-13(3-1)16-19-17-14)8-18-7-6-11-4-5-12(9-18)15-11/h1-3,11-12,15H,4-9H2/t11-,12+/m1/s1
• InChIKey: CPGCIICOJZYMIW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl]-2,1,3-benzoxadiazole
• Synonyms: 4-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-ylmethyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7659948
• LogD (pH = 7.4): -1.8008983
• Log P: 1.3140283
• Molar Refractivity: 73.1797 cm^3
• Polarizability: 29.299406 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -1.43
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2