(2R,6R)-11-methoxy-4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 389390
• Molecular Formular: C19H20N2O6
• Molecular Mass: 372.3719
• Monoisotopic Mass: 372.13213637
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)Cc1onc(c1)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)Cc1onc(c1)C)C(=O)O
• InChI: InChI=1S/C19H20N2O6/c1-11-5-13(27-20-11)7-17(22)21-8-15-14-4-3-12(25-2)6-16(14)26-10-19(15,9-21)18(23)24/h3-6,15H,7-10H2,1-2H3,(H,23,24)/t15-,19-/m1/s1
• InChIKey: JRNLFCXPAKBHNI-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-11-methoxy-4-[2-(3-methyl-1,2-oxazol-5-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-(3-methyl-1,2-oxazol-5-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-[(3-methylisoxazol-5-yl)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.929814
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1482208
• LogD (pH = 7.4): -2.7690563
• Log P: 0.42902425
• Molar Refractivity: 94.0265 cm^3
• Polarizability: 35.98198 Å^3
• Polar Surface Area: 102.1 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: 1.34
• LOG S: -3.06
• Polar Surface Area: 102.1 Å^2
• Rotatable Bonds: 4