1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 382766
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: [C@@]12([C@H](CN(C(=O)Cc3nc4n(c3)ccs4)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)Cc1cn2c(n1)scc2)cccc3
• InChI: InChI=1S/C19H19N3O3S/c23-11-19-10-22(9-15(19)14-3-1-2-4-16(14)25-12-19)17(24)7-13-8-21-5-6-26-18(21)20-13/h1-6,8,15,23H,7,9-12H2/t15-,19-/m1/s1
• InChIKey: SBMFLJAGCSBREJ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: [(3aS*,9bS*)-2-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8907366
• LogD (pH = 7.4): 0.9039985
• Log P: 0.90417033
• 摩尔折射率: 108.7922 cm^3
• 极化性: 37.384113 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.26
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3