3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8$l^{5}-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

• ChemBase编号: 94
• 分子式: C25H30NO3+
• 平均质量: 392.5106
• 单一同位素质量: 392.22256883
• SMILES: O(C1CC2[N+]3(C(CC2)C1)CCCC3)C(=O)C(O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1
• InChI: InChI=1S/C25H30NO3/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/q+1
• InChIKey: OYYDSUSKLWTMMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8$l^{5}-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium
• IUPAC传统名: ceris
• 商标名: Sanctura; Spasmex; Spasmoplex; Trosec
• 别名: Trospium; Trospium

登记号

• CAS号: 10405-02-4
• PubChem SID: 160963557; 46506398
• PubChem CID: 5596

理论计算性质

ALOGPS 2.1

• Log P: 2.86
• LOG S: -6.81
• 溶解度: 6.68e-05 g/l

JChem

• 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
• 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

详细说明

DrugBank - DB00209

• Drug Groups: approved
• Description: Trospium is a urinary antispasmodic. It is sold under the brand name Sanctura in the US, and as Trosec in Canada. [Wikipedia]
• Indication: For the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency, and urinary frequency, detrusor instability and frequency of micturition.
• Pharmacology: Trospium is an antispasmodic, antimuscarinic agent indicated for the treatment of overactive bladder with symptoms of urge urinary incontinence, urgency, and urinary frequency. Receptor assays showed that trospium has negligible affinity for nicotinic receptors as compared to muscarinic receptors at concentrations obtained from therapeutic doses.
• Affected Organisms: Humans and other mammals
• Biotransformation: Not fully defined
• Absorption: 9.6%
• Half Life: 20 hours
• Protein Binding: 50-85%
• Elimination: After administration of oral 14C-trospium chloride, the majority of the dose (85.2%) was recovered in feces and a smaller amount (5.8% of the dose) was recovered in urine; 60% of the radioactivity excreted in urine was unchanged trospium. The mean renal clearance for trospium (29.07 L/hour) is 4-fold higher than average glomerular filtration rate, indicating that active tubular secretion is a major route of elimination for trospium. SANCTURA ? is metabolized by ester hydrolysis and excreted by the kidneys by a combination of tubular secretion and glomerular filtration.
• Distribution: * 395 ± 140 L
• Clearance: * Renal cl=29.07 L/hour
• External Links: Wikipedia; RxList; Drugs.com