6-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid

• ChemBase ID: 648794
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-20-14-10-5-6-11(14)8-17(7-10)9-12-3-2-4-13(16-12)15(18)19/h2-4,10-11,14H,5-9H2,1H3,(H,18,19)/t10-,11+,14+
• InChIKey: WPRSJMRVAKPTHN-YABSGUDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid
• Synonyms: 6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8789675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4512857
• LogD (pH = 7.4): -1.5351018
• Log P: -1.4478958
• Molar Refractivity: 74.3119 cm^3
• Polarizability: 29.109924 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.05
• LOG S: -1.26
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 4