[(2S,6S)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase ID: 446395
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(C)nc2n1ccs2)cccc3
• InChI: InChI=1S/C19H19N3O3S/c1-12-16(22-6-7-26-18(22)20-12)17(24)21-8-14-13-4-2-3-5-15(13)25-11-19(14,9-21)10-23/h2-7,14,23H,8-11H2,1H3/t14-,19-/m1/s1
• InChIKey: BJBYUTRYLDRYBJ-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,6S)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC Traditional name: [(2S,6S)-4-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• Synonyms: [(3aS*,9bS*)-2-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58869994
• LogD (pH = 7.4): 0.58951545
• Log P: 0.5895259
• Molar Refractivity: 109.5818 cm^3
• Polarizability: 37.111725 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.39
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2