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

• ChemBase编号: 572009
• 分子式: C15H19NO3S
• 平均质量: 293.38126
• 单一同位素质量: 293.10856447
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CSC)c1c(OC2)cccc1)CO
• Canonical SMILES: CSCC(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C15H19NO3S/c1-20-7-14(18)16-6-12-11-4-2-3-5-13(11)19-10-15(12,8-16)9-17/h2-5,12,17H,6-10H2,1H3/t12-,15-/m1/s1
• InChIKey: ZPKSUZSSKUVTJU-IUODEOHRSA-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-(methylsulfanyl)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-(methylsulfanyl)ethanone
• 别名: [(3aS*,9bS*)-2-[(methylthio)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47754985
• LogD (pH = 7.4): 0.47754985
• Log P: 0.47754988
• 摩尔折射率: 79.4681 cm^3
• 极化性: 31.019886 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.74
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3