3-[(2-hydroxy-2,2-diphenylacetyl)oxy](2',2',3',3',4',4',5',5'-2H8)-8λ5-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium chloride

• ChemBase编号: 179356
• 分子式: C25H30ClNO3
• 平均质量: 427.9636
• 单一同位素质量: 427.19142151
• SMILES: [Cl-].C12CCC([N+]31CCCC3)CC(C2)OC(=O)C(c1ccccc1)(O)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1.[Cl-]
• InChI: InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1
• InChIKey: RVCSYOQWLPPAOA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxy-2,2-diphenylacetyl)oxy](2',2',3',3',4',4',5',5'-^2H₈)-8λ^5-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium chloride
• IUPAC传统名: 3-[(2-hydroxy-2,2-diphenylacetyl)oxy](2',2',3',3',4',4',5',5'-^2H₈)-8λ^5-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium chloride
• 别名: (1α,3β,5α)-3-[(2-Hydroxy-2,2-diphenylacetyl)oxy]-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium]-d8 Chloride; Azoniaspiro-d8; Keptan-d8; Relaspium-d8; Sanctura-d8; Spasmex-d8; Spasmo 3-d8; Trospium-d8 Chloride

登记号

• PubChem SID: 164235266
• PubChem CID: 45040663

理论计算性质

• Acid pKa: 11.049374
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.500937
• LogD (pH = 7.4): -0.49911553
• Log P: -0.5009603
• 摩尔折射率: 124.0383 cm^3
• 极化性: 44.51387 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White to Off-White Crystalline Powder
• 熔点: 260-261°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T892802

Tropine derivative with anticholinergic activity. Antispasmodic; used in treatment of urinary incontinence.

参考文献

• Antweiler, H., et al.: Arzneim.-Forsch., 16, 1581 (1966)
• Lux, G., et al.: Fortschr. Med., 96, 2113 (1966)
• Madersbacher, H., et al.: Br. J. Urol., 75, 452 (1966)
• Zinner, N.R., et al.: Expert Opin. Pharmacother., 6, 1409 (1966)