(1R,2S,6R,7S)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 342010
• Molecular Formular: C15H23N3O
• Molecular Mass: 261.36262
• Monoisotopic Mass: 261.18411237
• SMILES: c1(N2C[C@@H]3[C@H](C2)[C@@H]2CC[C@H]3CC2)oc(nn1)CCC
• Canonical SMILES: CCCc1nnc(o1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C15H23N3O/c1-2-3-14-16-17-15(19-14)18-8-12-10-4-5-11(7-6-10)13(12)9-18/h10-13H,2-9H2,1H3/t10-,11+,12-,13+
• InChIKey: KKAACRMSRIQQLX-MPZDIEGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.686615
• LogD (pH = 7.4): 2.6866155
• Log P: 2.6866155
• Molar Refractivity: 75.7331 cm^3
• Polarizability: 28.25718 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -3.49
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 3