(1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase ID: 742875
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c12c(CN3C[C@@H]4C(=O)N[C@H](C3)CCC4)cccc1non2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C15H18N4O2/c20-15-11-4-1-5-12(16-15)9-19(8-11)7-10-3-2-6-13-14(10)18-21-17-13/h2-3,6,11-12H,1,4-5,7-9H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: WXYLOMKVWJWHQX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC Traditional name: (1S,5R)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one
• Synonyms: (1S*,5R*)-3-(2,1,3-benzoxadiazol-4-ylmethyl)-3,9-diazabicyclo[3.3.2]decan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.070909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8508948
• LogD (pH = 7.4): -0.17940359
• Log P: 1.2432276
• Molar Refractivity: 77.9265 cm^3
• Polarizability: 30.820595 Å^3
• Polar Surface Area: 71.26 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: 0.56
• LOG S: -1.77
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 2