(2R,6R)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 703981
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1cnc(N(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(nc1)N(C)C)cccc3
• InChI: InChI=1S/C20H23N3O3/c1-22(2)18-8-7-14(9-21-18)10-23-11-16-15-5-3-4-6-17(15)26-13-20(16,12-23)19(24)25/h3-9,16H,10-13H2,1-2H3,(H,24,25)/t16-,20-/m1/s1
• InChIKey: JLDUEJVSMNMIHT-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-{[6-(dimethylamino)pyridin-3-yl]methyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9016733
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43781924
• LogD (pH = 7.4): -0.41670537
• Log P: -0.41413334
• Molar Refractivity: 99.857 cm^3
• Polarizability: 37.99105 Å^3
• Polar Surface Area: 65.9 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: 2.55
• LOG S: -6.03
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4