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

• ChemBase ID: 696750
• Molecular Formular: C21H21NO6
• Molecular Mass: 383.39454
• Monoisotopic Mass: 383.1368874
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cc(cc3)C)O)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1ccc(cc1O)C)C(=O)O
• InChI: InChI=1S/C21H21NO6/c1-12-3-5-15(17(23)7-12)19(24)22-9-16-14-6-4-13(27-2)8-18(14)28-11-21(16,10-22)20(25)26/h3-8,16,23H,9-11H2,1-2H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: SXZNKASSEIYDCY-IIBYNOLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-(2-hydroxy-4-methylbenzoyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• IUPAC Traditional name: (2R,6R)-4-(2-hydroxy-4-methylbenzoyl)-11-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-(2-hydroxy-4-methylbenzoyl)-7-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5583375
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9565569
• LogD (pH = 7.4): -0.51797396
• Log P: 2.8927982
• Molar Refractivity: 101.0862 cm^3
• Polarizability: 38.483448 Å^3
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.48
• LOG S: -3.53
• Polar Surface Area: 96.3 Å^2
• Rotatable Bonds: 3