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

• ChemBase ID: 753623
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CCN(CC1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-7-5-13(6-8-20)21-10-16-15-4-3-14(24-2)9-17(15)25-12-19(16,11-21)18(22)23/h3-4,9,13,16H,5-8,10-12H2,1-2H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: LMAVJEPGSLBMAN-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1094317
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4120247
• LogD (pH = 7.4): -1.9477485
• Log P: -1.7611884
• Molar Refractivity: 94.5735 cm^3
• Polarizability: 37.008186 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.24
• LOG S: -5.71
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3