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

• ChemBase ID: 491059
• Molecular Formular: C18H19N3O6
• Molecular Mass: 373.35996
• Monoisotopic Mass: 373.12738534
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)C(=O)Cc1nonc1C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)Cc1nonc1C)C(=O)O
• InChI: InChI=1S/C18H19N3O6/c1-10-14(20-27-19-10)6-16(22)21-7-13-12-4-3-11(25-2)5-15(12)26-9-18(13,8-21)17(23)24/h3-5,13H,6-9H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: VGMZUOUMECJKHC-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9893782
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4005095
• LogD (pH = 7.4): -3.0459578
• Log P: 0.11917332
• Molar Refractivity: 92.7056 cm^3
• Polarizability: 35.168427 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.01
• LOG S: -2.79
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 4