(2R,6R)-4-[(dimethyl-1,3-thiazol-5-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-6-carboxylic acid

• ChemBase ID: 844399
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: [C@]12([C@@H](c3c(OC1)c(OC)ccc3)CN(C2)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: COc1cccc2c1OC[C@]1([C@@H]2CN(C1)Cc1sc(nc1C)C)C(=O)O
• InChI: InChI=1S/C19H22N2O4S/c1-11-16(26-12(2)20-11)8-21-7-14-13-5-4-6-15(24-3)17(13)25-10-19(14,9-21)18(22)23/h4-6,14H,7-10H2,1-3H3,(H,22,23)/t14-,19-/m1/s1
• InChIKey: MKIUKGZYBRRCGT-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-4-[(dimethyl-1,3-thiazol-5-yl)methyl]-10-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-[(dimethyl-1,3-thiazol-5-yl)methyl]-10-methoxy-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-triene-6-carboxylic acid
• Synonyms: (3aR*,9bR*)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-methoxy-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrole-3a(4H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.455493
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0110259
• LogD (pH = 7.4): -1.0119119
• Log P: -1.0088983
• Molar Refractivity: 97.7597 cm^3
• Polarizability: 37.93095 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.52
• LOG S: -6.15
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4