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

• ChemBase编号: 668956
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSc1c(C)cccc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CSc1ccccc1C)cccc3
• InChI: InChI=1S/C21H23NO3S/c1-15-6-2-5-9-19(15)26-11-20(24)22-10-17-16-7-3-4-8-18(16)25-14-21(17,12-22)13-23/h2-9,17,23H,10-14H2,1H3/t17-,21-/m1/s1
• InChIKey: OCRAMUDFMIBURY-DYESRHJHSA-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-[(2-methylphenyl)sulfanyl]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-[(2-methylphenyl)sulfanyl]ethanone
• 别名: [(3aS*,9bS*)-2-{[(2-methylphenyl)thio]acetyl}-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3688548
• LogD (pH = 7.4): 2.3688548
• Log P: 2.3688548
• 摩尔折射率: 104.4345 cm^3
• 极化性: 40.508396 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.01
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4