3-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]phenyl}propanoic acid

• ChemBase ID: 670969
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: N12[C@@H]([C@H](COc3c(CCC(=O)O)cccc3)CCC1)CCCC2
• Canonical SMILES: OC(=O)CCc1ccccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H27NO3/c21-19(22)11-10-15-6-1-2-9-18(15)23-14-16-7-5-13-20-12-4-3-8-17(16)20/h1-2,6,9,16-17H,3-5,7-8,10-14H2,(H,21,22)/t16-,17+/m0/s1
• InChIKey: LMWWJVIFYRIKRQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]phenyl}propanoic acid
• IUPAC Traditional name: 3-{2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]phenyl}propanoic acid
• Synonyms: 3-{2-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]phenyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.870743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5982643
• LogD (pH = 7.4): 0.60377085
• Log P: 0.6052789
• Molar Refractivity: 90.4123 cm^3
• Polarizability: 35.52109 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -6.71
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6