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

• ChemBase ID: 415454
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-24-17-8-4-2-6-14(17)10-21-11-16-15-7-3-5-9-18(15)25-13-20(16,12-21)19(22)23/h2-9,16H,10-13H2,1H3,(H,22,23)/t16-,20-/m1/s1
• InChIKey: IPVNGSOWTPGOSY-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.119104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05547617
• LogD (pH = 7.4): -0.058087368
• Log P: -0.05456678
• Molar Refractivity: 93.735 cm^3
• Polarizability: 36.58276 Å^3
• Polar Surface Area: 59.0 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: 3.27
• LOG S: -6.54
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4