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

• ChemBase ID: 713437
• Molecular Formular: C18H18N2O5S
• Molecular Mass: 374.41092
• Monoisotopic Mass: 374.09364269
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(ncs3)C)C1)c1c(OC2)cc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)OC[C@]1([C@@H]2CN(C1)C(=O)c1scnc1C)C(=O)O
• InChI: InChI=1S/C18H18N2O5S/c1-10-15(26-9-19-10)16(21)20-6-13-12-4-3-11(24-2)5-14(12)25-8-18(13,7-20)17(22)23/h3-5,9,13H,6-8H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: FMNRCZSCXVZXNY-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9086208
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6433667
• LogD (pH = 7.4): -2.2543783
• Log P: 0.95554453
• Molar Refractivity: 93.6481 cm^3
• Polarizability: 35.745815 Å^3
• Polar Surface Area: 88.96 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: 0.7
• LOG S: -2.53
• Polar Surface Area: 88.96 Å^2
• Rotatable Bonds: 3