1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxyphenyl}ethan-1-one

• ChemBase ID: 431315
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N12[C@@H]([C@H](COc3c(cc(C(=O)C)cc3)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(ccc1OC[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)C
• InChI: InChI=1S/C19H27NO3/c1-14(21)15-8-9-18(19(12-15)22-2)23-13-16-6-5-11-20-10-4-3-7-17(16)20/h8-9,12,16-17H,3-7,10-11,13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: NAGNOALXTIVSJN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxyphenyl}ethanone
• Synonyms: 1-{3-methoxy-4-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]phenyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.141869
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3488876
• LogD (pH = 7.4): 1.365238
• Log P: 2.6546476
• Molar Refractivity: 91.3697 cm^3
• Polarizability: 35.74125 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -3.69
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5