3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol

• ChemBase编号: 170730
• 分子式: C8H15NOS
• 平均质量: 173.2758
• 单一同位素质量: 173.08743511
• SMILES: C1CC2CCN1CC2(CS)O
• Canonical SMILES: SCC1(O)CN2CCC1CC2
• InChI: InChI=1S/C8H15NOS/c10-8(6-11)5-9-3-1-7(8)2-4-9/h7,10-11H,1-6H2
• InChIKey: OBEOJOQKVZXCRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
• IUPAC传统名: 3-(sulfanylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
• 别名: 3-(Mercaptomethyl)-1-azabicyclo[2.2.2]octan-3-ol; rac 3-Hydroxy-3-mercaptomethylquinuclidine

登记号

• CAS号: 107220-26-8
• PubChem SID: 164226640
• PubChem CID: 11126763

理论计算性质

• Acid pKa: 9.956143
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.0033615
• LogD (pH = 7.4): -1.400561
• Log P: -0.1445882
• 摩尔折射率: 48.5961 cm^3
• 极化性: 19.20928 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Light Yellow Powder

详细说明

Toronto Research Chemicals - H945735

Intermediate in the preparation of Cevimeline and respective derivatives.