[(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编号: 446395
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(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传统名: [(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
• 别名: [(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

理论计算性质

JChem

• Acid pKa: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58869994
• LogD (pH = 7.4): 0.58951545
• Log P: 0.5895259
• 摩尔折射率: 109.5818 cm^3
• 极化性: 37.111725 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2