3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 534373
• Molecular Formular: C18H20N2O6S
• Molecular Mass: 392.4262
• Monoisotopic Mass: 392.10420737
• SMILES: S(=O)(=O)(c1cc(c2c(nc(cc2)OC)OC)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: COc1ccc(c(n1)OC)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H20N2O6S/c1-25-16-6-5-15(17(19-16)26-2)12-9-13(18(21)22)11-14(10-12)27(23,24)20-7-3-4-8-20/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,21,22)
• InChIKey: JGCCHMSOEFELNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 3-(2,6-dimethoxypyridin-3-yl)-5-(pyrrolidin-1-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6507638
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.5447796
• LogD (pH = 7.4): -0.9322729
• Log P: 2.3931346
• Molar Refractivity: 99.3392 cm^3
• Polarizability: 39.703342 Å^3
• Polar Surface Area: 106.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.24
• LOG S: -4.83
• Polar Surface Area: 106.03 Å^2
• Rotatable Bonds: 5