Home > Compound List > Compound details
10405-02-4 molecular structure
click picture or here to close

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

ChemBase ID: 179355
Molecular Formular: C25H30ClNO3
Molecular Mass: 427.9636
Monoisotopic Mass: 427.19142151
SMILES and InChIs

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

Cite this record

CBID:179355 http://www.chembase.cn/molecule-179355.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-8λ5-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium chloride
IUPAC Traditional name
sanctura chloride
Synonyms
(1α,3β,5α)-3-[(2-Hydroxy-2,2-diphenylacetyl)oxy]-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-pyrrolidinium] Chloride
Azoniaspiro
Keptan
Relaspium
Sanctura
Spasmex
Spasmo 3
Trospium Chloride
CAS Number
10405-02-4
PubChem SID
164235265
PubChem CID
107979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T892800 external link Add to cart
PubChem 107979 external link
Data Source Data ID Price
TRC
T892800 external link Add to cart Please log in.
Data Source Data ID
PubChem 107979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
266-268°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T892800 external link
Tropine derivative with anticholinergic activity. Antispasmodic; used in treatment of urinary incontinence.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle