(1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine

• ChemBase ID: 409718
• Molecular Formular: C15H25N3O
• Molecular Mass: 263.3785
• Monoisotopic Mass: 263.19976244
• SMILES: n1c(noc1CC[C@H]1[C@@H]2N(CCC1)CCCC2)CC
• Canonical SMILES: CCc1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C15H25N3O/c1-2-14-16-15(19-17-14)9-8-12-6-5-11-18-10-4-3-7-13(12)18/h12-13H,2-11H2,1H3/t12-,13+/m0/s1
• InChIKey: WYXUZKBRQBCHIE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28817374
• LogD (pH = 7.4): 1.2224592
• Log P: 3.1275356
• Molar Refractivity: 77.0037 cm^3
• Polarizability: 29.286802 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.44
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4