(2R,6R)-10-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: 422839
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@@]12([C@@H](c3c(OC2)c(OC)ccc3)CN(C1)C1CCN(CC1)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)C1CCN(CC1)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-20-8-6-13(7-9-20)21-10-15-14-4-3-5-16(24-2)17(14)25-12-19(15,11-21)18(22)23/h3-5,13,15H,6-12H2,1-2H3,(H,22,23)/t15-,19-/m1/s1
• InChIKey: MMCLZWZJKVKBBC-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1277287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.4099085
• LogD (pH = 7.4): -1.9469523
• Log P: -1.7626693
• Molar Refractivity: 94.5735 cm^3
• Polarizability: 37.0097 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: 2.27
• LOG S: -5.74
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 3