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

• ChemBase ID: 526689
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)CN1CCOCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)CN1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-25-13-2-3-14-15-9-21(17(22)10-20-4-6-26-7-5-20)11-19(15,18(23)24)12-27-16(14)8-13/h2-3,8,15H,4-7,9-12H2,1H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: FOAWSRQYYUOUKP-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5957322
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3245735
• LogD (pH = 7.4): -3.4706388
• Log P: -2.1850433
• Molar Refractivity: 95.8971 cm^3
• Polarizability: 37.46403 Å^3
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.24
• LOG S: -3.0
• Polar Surface Area: 88.54 Å^2
• Rotatable Bonds: 4