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

• ChemBase ID: 485329
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C1CCOCC1)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C18H23NO5/c1-22-13-2-3-14-15-9-19(12-4-6-23-7-5-12)10-18(15,17(20)21)11-24-16(14)8-13/h2-3,8,12,15H,4-7,9-11H2,1H3,(H,20,21)/t15-,18-/m1/s1
• InChIKey: AZWZVGIIHYKBDU-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0367708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8190252
• LogD (pH = 7.4): -1.8179388
• Log P: -1.8178791
• Molar Refractivity: 87.5979 cm^3
• Polarizability: 34.359673 Å^3
• Polar Surface Area: 68.23 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: 3.5
• LOG S: -6.69
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 3