2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]ethan-1-one

• ChemBase编号: 476811
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1nc(n[nH]1)CC)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1[nH]nc(n1)CC)cccc3
• InChI: InChI=1S/C18H22N4O3S/c1-2-15-19-17(21-20-15)26-8-16(24)22-7-13-12-5-3-4-6-14(12)25-11-18(13,9-22)10-23/h3-6,13,23H,2,7-11H2,1H3,(H,19,20,21)/t13-,18-/m1/s1
• InChIKey: XRPRZZPRGGZDMP-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5316621
• LogD (pH = 7.4): 1.4763268
• Log P: 1.532429
• 摩尔折射率: 100.9794 cm^3
• 极化性: 38.34117 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.65
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5