2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-3-methoxybenzoic acid

• ChemBase ID: 551853
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: c1(c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1OC[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-22-16-9-4-7-14(18(20)21)17(16)23-12-13-6-5-11-19-10-3-2-8-15(13)19/h4,7,9,13,15H,2-3,5-6,8,10-12H2,1H3,(H,20,21)/t13-,15+/m0/s1
• InChIKey: WGUWNXZLVIGYCK-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.360083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.021354267
• LogD (pH = 7.4): 0.020385826
• Log P: 0.023033246
• Molar Refractivity: 88.2231 cm^3
• Polarizability: 34.342625 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.43
• LOG S: -4.46
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5