(1R,9aR)-1-[({[3-(2-methoxyethoxy)phenyl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol

• ChemBase ID: 614483
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: N12[C@@H]([C@](O)(CNCc3cc(OCCOC)ccc3)CCC1)CCCC2
• Canonical SMILES: COCCOc1cccc(c1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H32N2O3/c1-24-12-13-25-18-7-4-6-17(14-18)15-21-16-20(23)9-5-11-22-10-3-2-8-19(20)22/h4,6-7,14,19,21,23H,2-3,5,8-13,15-16H2,1H3/t19-,20-/m1/s1
• InChIKey: XQIFOLRNHPGDFR-WOJBJXKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[({[3-(2-methoxyethoxy)phenyl]methyl}amino)methyl]-octahydro-1H-quinolizin-1-ol
• IUPAC Traditional name: (1R,9aR)-1-[({[3-(2-methoxyethoxy)phenyl]methyl}amino)methyl]-octahydroquinolizin-1-ol
• Synonyms: (1R,9aR)-1-({[3-(2-methoxyethoxy)benzyl]amino}methyl)octahydro-2H-quinolizin-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5209978
• LogD (pH = 7.4): -0.90084577
• Log P: 1.9549569
• Molar Refractivity: 100.0371 cm^3
• Polarizability: 39.690083 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.3
• LOG S: -2.7
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8