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

• ChemBase ID: 837011
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: [C@]12([C@@H](c3c(OC1)cccc3)CN(C2)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)CN1C[C@H]2[C@@](C1)(COc1c2cccc1)C(=O)O)C
• InChI: InChI=1S/C18H20N2O3S/c1-11-16(24-12(2)19-11)8-20-7-14-13-5-3-4-6-15(13)23-10-18(14,9-20)17(21)22/h3-6,14H,7-10H2,1-2H3,(H,21,22)/t14-,18-/m1/s1
• InChIKey: LTSNIOKYEPYXMK-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.560214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8545498
• LogD (pH = 7.4): -0.85265905
• Log P: -0.8513884
• Molar Refractivity: 91.2965 cm^3
• Polarizability: 35.389126 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -6.09
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3