4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione

• ChemBase编号: 103912
• 分子式: C8H15O3PS
• 平均质量: 222.241661
• 单一同位素质量: 222.04795197
• SMILES: CC(C)(C)C12COP(=S)(OC1)OC2
• Canonical SMILES: CC(C12COP(=S)(OC1)OC2)(C)C
• InChI: InChI=1S/C8H15O3PS/c1-7(2,3)8-4-9-12(13,10-5-8)11-6-8/h4-6H2,1-3H3
• InChIKey: VTBHBNXGFPTBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione
• IUPAC传统名: 4-tert-butyl-2,6,7-trioxa-1$l^{5}-phosphabicyclo[2.2.2]octane-1-thione
• 别名: TBPS; t-BUTYL-BICYCLO[2.2.2]PHOSPHOROTHIONATE

登记号

• CAS号: 70636-86-1
• PubChem SID: 162090918
• PubChem CID: 104781

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.1331987
• LogD (pH = 7.4): 2.1331987
• Log P: 2.1331987
• 摩尔折射率: 54.8835 cm^3
• 极化性: 22.795197 Å^3
• 极化表面积: 27.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 02153550

A GABAA receptor antagonist, and chloride channel blocker