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10405-02-4 molecular structure
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3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8$l^{5}-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium

ChemBase ID: 94
Molecular Formular: C25H30NO3+
Molecular Mass: 392.5106
Monoisotopic Mass: 392.22256883
SMILES and InChIs

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

Cite this record

CBID:94 http://www.chembase.cn/molecule-94.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8$l^{5}-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium
IUPAC Traditional name
ceris
Brand Name
Sanctura
Spasmex
Spasmoplex
Trosec
Synonyms
Trospium
Trospium
CAS Number
10405-02-4
PubChem SID
160963557
46506398
PubChem CID
5596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5596 external link
DrugBank DB00209 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.049374  H Acceptors
H Donor LogD (pH = 5.5) -0.500937 
LogD (pH = 7.4) -0.49911553  Log P -0.5009603 
Molar Refractivity 124.0383 cm3 Polarizability 44.51387 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.86  LOG S -6.81 
Solubility (Water) 6.68e-05 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00209 external link
Item Information
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

REFERENCES

REFERENCES

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PATENTS

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