(2R,6R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 441618
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1cc(c(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(c(c1)O)OC)C(=O)O
• InChI: InChI=1S/C21H23NO6/c1-26-14-4-5-15-16-10-22(9-13-3-6-18(27-2)17(23)7-13)11-21(16,20(24)25)12-28-19(15)8-14/h3-8,16,23H,9-12H2,1-2H3,(H,24,25)/t16-,21-/m1/s1
• InChIKey: VTICAFZIDWHMSD-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-11-methoxy-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-[(3-hydroxy-4-methoxyphenyl)methyl]-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-(3-hydroxy-4-methoxybenzyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7184942
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.515759
• LogD (pH = 7.4): -0.5312504
• Log P: -0.51580405
• Molar Refractivity: 102.1791 cm^3
• Polarizability: 39.73871 Å^3
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.12
• LOG S: -5.89
• Polar Surface Area: 88.46 Å^2
• Rotatable Bonds: 5