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

• ChemBase ID: 552806
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1c(onc1CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)c1cc2c(OCO2)cc1
• Canonical SMILES: O[C@@]1(CNCc2noc(n2)c2ccc3c(c2)OCO3)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H26N4O4/c25-20(7-3-9-24-8-2-1-4-17(20)24)12-21-11-18-22-19(28-23-18)14-5-6-15-16(10-14)27-13-26-15/h5-6,10,17,21,25H,1-4,7-9,11-13H2/t17-,20-/m1/s1
• InChIKey: HFBRFZJAYXWASM-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.838667
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8561738
• LogD (pH = 7.4): -0.16324076
• Log P: 1.9323717
• Molar Refractivity: 113.5257 cm^3
• Polarizability: 40.670563 Å^3
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.74
• LOG S: -2.49
• Polar Surface Area: 92.88 Å^2
• Rotatable Bonds: 5