(2R,6R)-11-methoxy-4-[(5-methylfuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 715884
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)Cc1oc(cc1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)Cc1ccc(o1)C)C(=O)O
• InChI: InChI=1S/C19H21NO5/c1-12-3-4-14(25-12)8-20-9-16-15-6-5-13(23-2)7-17(15)24-11-19(16,10-20)18(21)22/h3-7,16H,8-11H2,1-2H3,(H,21,22)/t16-,19-/m1/s1
• InChIKey: KLOOWUIBSFZBDR-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-[(5-methylfuran-2-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)-11-methoxy-4-[(5-methylfuran-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-7-methoxy-2-[(5-methyl-2-furyl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3665457
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.79616344
• LogD (pH = 7.4): -0.7984962
• Log P: -0.79449636
• Molar Refractivity: 91.2756 cm^3
• Polarizability: 35.247948 Å^3
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -6.14
• Polar Surface Area: 72.14 Å^2
• Rotatable Bonds: 4