4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-2,1,3-benzoxadiazole

• ChemBase ID: 682781
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c12c(CN3C[C@@H]4CN[C@H](C3)CC4)cccc1non2
• Canonical SMILES: c1cc(CN2C[C@@H]3CC[C@H](C2)CN3)c2c(c1)non2
• InChI: InChI=1S/C14H18N4O/c1-2-11(14-13(3-1)16-19-17-14)8-18-7-10-4-5-12(9-18)15-6-10/h1-3,10,12,15H,4-9H2/t10-,12-/m0/s1
• InChIKey: HKEKLXNLJGUEOT-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]-2,1,3-benzoxadiazole
• Synonyms: 4-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 29.299406 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8399181
• LogD (pH = 7.4): -1.245446
• Log P: 1.2988231
• Molar Refractivity: 73.2543 cm^3

供应商提供(Chembridge)

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