(2R,6R)-4-[(3-fluorophenyl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 705961
• Molecular Formular: C20H20FNO4
• Molecular Mass: 357.3755032
• Monoisotopic Mass: 357.13763635
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1cc(F)ccc1)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H20FNO4/c1-25-17-7-3-6-15-16-10-22(9-13-4-2-5-14(21)8-13)11-20(16,19(23)24)12-26-18(15)17/h2-8,16H,9-12H2,1H3,(H,23,24)/t16-,20-/m1/s1
• InChIKey: UTXPDZFPPUZUBK-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(3-fluorophenyl)methyl]-10-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-fluorophenyl)methyl]-10-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-fluorobenzyl)-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0826888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.088213734
• LogD (pH = 7.4): 0.07768142
• Log P: 0.08882103
• Molar Refractivity: 93.9514 cm^3
• Polarizability: 36.27513 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: 3.23
• LOG S: -6.63
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4