(1S,9aR)-1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine

• ChemBase ID: 755243
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nc(on1)CC[C@H]1[C@@H]2N(CCC1)CCCC2)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13-7-9-15(21-20-13)18-19-17(24-22-18)10-8-14-5-4-12-23-11-3-2-6-16(14)23/h7,9,14,16H,2-6,8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: CISFXXHVNCOJRI-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1S,9aR)-1-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-octahydro-1H-quinolizine
• Synonyms: (1S,9aR)-1-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.87460625
• LogD (pH = 7.4): 0.6371011
• Log P: 2.5403593
• Molar Refractivity: 105.0894 cm^3
• Polarizability: 35.96088 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.11
• LOG S: -3.24
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4