(2S)-5'-(2H3)methyl(5'-2H)-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] hydrochloride

• ChemBase编号: 163877
• 分子式: C10H18ClNOS
• 平均质量: 235.77402
• 单一同位素质量: 235.07976288
• SMILES: C1C[C@H]2CCN1C[C@@]12CSC(O1)C.Cl
• Canonical SMILES: CC1SC[C@@]2(O1)CN1CC[C@H]2CC1.Cl
• InChI: InChI=1S/C10H17NOS.ClH/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11;/h8-9H,2-7H2,1H3;1H/t8?,10-;/m0./s1
• InChIKey: SURWTGAXEIEOGY-LQRGNCEWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5'-(^2H₃)methyl(5'-^2H)-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] hydrochloride
• IUPAC传统名: (1s,2S,4S)-5'-(^2H₃)methyl(5'-^2H)-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4]oxathiolane] hydrochloride
• 别名: (+/-)-cis-2-Methylspiro[1,3-oxathiolane-5,3’-quinuclidine-d4 Hydrochloride; AF-102B-d4 Hydrochloride; SNI-2011-d4 Hydrochloride; Evoxac-d4 Hydrochloride; Cevimeline-d4 Hydrochloride Salt

登记号

• PubChem SID: 162258012
• PubChem CID: 71314585

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.954783
• LogD (pH = 7.4): -0.22276455
• Log P: 0.9964063
• 摩尔折射率: 55.9221 cm^3
• 极化性: 22.24848 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol; Water
• 外观: White Solid
• 熔点: 194-196°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - C283502

A labelled muscarinic M1 and M3 receptor agonist. Sialagogue.

参考文献

• Masunaga, H., et al.: Eur. J. Pharmacol., 339, 1 (1997)
• Arisawa, H., et al.: Arzneim.-Forsch., 52, 14 (1997)
• Yasuda, H., et al.: Clin. Drug Invest., 22, 67 (1997)
• Ono, M., et al.: Am. J. Ophthalmol., 138, 6 (1997)