(1R,9aR)-1-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 776249
• Molecular Formular: C17H30N4O3
• Molecular Mass: 338.4451
• Monoisotopic Mass: 338.23179084
• SMILES: n1c(onc1COC)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)CC
• Canonical SMILES: COCc1noc(n1)CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)CC
• InChI: InChI=1S/C17H30N4O3/c1-3-20(11-16-18-15(12-23-2)19-24-16)13-17(22)8-6-10-21-9-5-4-7-14(17)21/h14,22H,3-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: PXKCFFSLYCLVGD-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[ethyl({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl})amino]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-[(ethyl{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}amino)methyl]octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829536
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8970137
• LogD (pH = 7.4): -1.0142198
• Log P: 0.9301035
• Molar Refractivity: 93.5946 cm^3
• Polarizability: 35.98923 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.83
• LOG S: -1.37
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 7