5'-methyl-4'-oxo-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4λ4]oxathiolan]-4-ium-4-olate

• ChemBase编号: 163881
• 分子式: C10H17NO3S
• 平均质量: 231.31188
• 单一同位素质量: 231.09291441
• SMILES: C1CC2CC[N+]1(CC12OC(S(=O)C1)C)[O-]
• Canonical SMILES: O=S1CC2(OC1C)C[N+]1([O-])CCC2CC1
• InChI: InChI=1S/C10H17NO3S/c1-8-14-10(7-15(8)13)6-11(12)4-2-9(10)3-5-11/h8-9H,2-7H2,1H3
• InChIKey: UKBQVJGBDCDHNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-methyl-4'-oxo-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4λ^4]oxathiolan]-4-ium-4-olate
• IUPAC传统名: 5'-methyl-4'-oxo-4-azaspiro[bicyclo[2.2.2]octane-2,2'-[1,4λ^4]oxathiolan]-4-ium-4-olate
• 别名: (2'R,3R,3'S)-rel-2'-Methylspiro[1-azabicyclo[2.2.2]octane-3,5'-oxathiolane] 1,3'-Dioxide; Cevimeline N,S-dioxide

登记号

• PubChem SID: 162258016
• PubChem CID: 71314590

理论计算性质

• Acid pKa: 17.113325
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7318542
• LogD (pH = 7.4): -1.7318274
• Log P: -1.731827
• 摩尔折射率: 59.4491 cm^3
• 极化性: 22.996452 Å^3
• 极化表面积: 53.18 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
• 外观: White Solid

详细说明

Toronto Research Chemicals - C283520

Cevimeline derivative.