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

• ChemBase ID: 464195
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(onc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1occc1
• Canonical SMILES: O[C@@]1(CNCc2noc(n2)c2ccco2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C17H24N4O3/c22-17(7-4-9-21-8-2-1-6-14(17)21)12-18-11-15-19-16(24-20-15)13-5-3-10-23-13/h3,5,10,14,18,22H,1-2,4,6-9,11-12H2/t14-,17-/m1/s1
• InChIKey: NLVKPYVEWKMADI-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838663
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.480557
• LogD (pH = 7.4): -0.7889284
• Log P: 1.3008691
• Molar Refractivity: 100.1497 cm^3
• Polarizability: 35.09056 Å^3
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.47
• LOG S: -1.87
• Polar Surface Area: 87.56 Å^2
• Rotatable Bonds: 5