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

• ChemBase ID: 558137
• Molecular Formular: C16H27N3O
• Molecular Mass: 277.40508
• Monoisotopic Mass: 277.2154125
• SMILES: n1c(noc1CC[C@H]1[C@@H]2N(CCC1)CCCC2)C(C)C
• Canonical SMILES: CC(c1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C16H27N3O/c1-12(2)16-17-15(20-18-16)9-8-13-6-5-11-19-10-4-3-7-14(13)19/h12-14H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LQIIQOMMXZVYCD-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24853028
• LogD (pH = 7.4): 1.7592221
• Log P: 3.664197
• Molar Refractivity: 81.5782 cm^3
• Polarizability: 31.126999 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: 3.06
• LOG S: -2.83
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4