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

• ChemBase ID: 700289
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: [C@]12([C@@H](c3c(OC1)cc(cc3)OC)CN(C2)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-15-6-11-10-4-3-9(18-2)5-12(10)19-8-14(11,7-15)13(16)17/h3-5,11H,6-8H2,1-2H3,(H,16,17)/t11-,14-/m1/s1
• InChIKey: DOFQITBUYGQVGX-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-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-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-methyl-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.963652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7793694
• LogD (pH = 7.4): -1.7855828
• Log P: -1.7788556
• Molar Refractivity: 69.1224 cm^3
• Polarizability: 27.020464 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -4.6
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2