3-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-4-methoxybenzoic acid

• ChemBase ID: 650261
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: N12[C@@H]([C@H](COc3cc(C(=O)O)ccc3OC)CCC1)CCCC2
• Canonical SMILES: COc1ccc(cc1OC[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-22-16-8-7-13(18(20)21)11-17(16)23-12-14-5-4-10-19-9-3-2-6-15(14)19/h7-8,11,14-15H,2-6,9-10,12H2,1H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: NJSALTGVKYWAKB-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-4-methoxybenzoic acid
• IUPAC Traditional name: 3-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-4-methoxybenzoic acid
• Synonyms: 4-methoxy-3-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.9
• LOG S: -4.86
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 88.2231 cm^3
• Polarizability: 34.339886 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.0322595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.012851788
• LogD (pH = 7.4): 0.021333324
• Log P: 0.023176998