(1R,9aR)-1-{[bis(furan-2-ylmethyl)amino]methyl}-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 419273
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN(Cc1occc1)Cc1occc1)O
• Canonical SMILES: O[C@]1(CCCN2[C@@H]1CCCC2)CN(Cc1ccco1)Cc1ccco1
• InChI: InChI=1S/C20H28N2O3/c23-20(9-5-11-22-10-2-1-8-19(20)22)16-21(14-17-6-3-12-24-17)15-18-7-4-13-25-18/h3-4,6-7,12-13,19,23H,1-2,5,8-11,14-16H2/t19-,20-/m1/s1
• InChIKey: OIIGXDAOMIESIH-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[bis(furan-2-ylmethyl)amino]methyl}-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-{[bis(furan-2-ylmethyl)amino]methyl}-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-{[bis(2-furylmethyl)amino]methyl}octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8778284
• LogD (pH = 7.4): 0.36053732
• Log P: 2.387618
• Molar Refractivity: 97.2195 cm^3
• Polarizability: 37.959362 Å^3
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.24
• LOG S: -3.47
• Polar Surface Area: 52.99 Å^2
• Rotatable Bonds: 6