(2R,6R)-11-methoxy-4-(4-methyl-1H-imidazole-2-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 696371
• Molecular Formular: C18H19N3O5
• Molecular Mass: 357.36056
• Monoisotopic Mass: 357.13247072
• SMILES: [C@@]12([C@H](CN(C(=O)c3nc(c[nH]3)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1[nH]cc(n1)C)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-10-6-19-15(20-10)16(22)21-7-13-12-4-3-11(25-2)5-14(12)26-9-18(13,8-21)17(23)24/h3-6,13H,7-9H2,1-2H3,(H,19,20)(H,23,24)/t13-,18-/m1/s1
• InChIKey: YTKYCYMYXQBXNP-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7763336
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4093744
• LogD (pH = 7.4): -2.8952847
• Log P: -0.014875527
• Molar Refractivity: 91.0876 cm^3
• Polarizability: 34.752842 Å^3
• Polar Surface Area: 104.75 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: 1.13
• LOG S: -2.77
• Polar Surface Area: 104.75 Å^2
• Rotatable Bonds: 3