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105826-92-4 molecular structure
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(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride

ChemBase ID: 72818
Molecular Formular: C17H21ClN2O2
Molecular Mass: 320.81384
Monoisotopic Mass: 320.1291556
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(C=N2)C(=O)OC1C[C@@H]2CC[C@@H](N2C)C1.Cl
Canonical SMILES:
O=C(C1C=Nc2c1cccc2)OC1C[C@@H]2CC[C@H](C1)N2C.Cl
InChI:
InChI=1S/C17H20N2O2.ClH/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16;/h2-5,10-13,15H,6-9H2,1H3;1H
InChIKey:
ZAOQBEAHJFSJLY-UHFFFAOYSA-N

Cite this record

CBID:72818 http://www.chembase.cn/molecule-72818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride
IUPAC Traditional name
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3H-indole-3-carboxylate hydrochloride
Synonyms
Navoban
ICS 205930
Tropisetron hydrochloride
CAS Number
105826-92-4
PubChem SID
162037739
PubChem CID
6603067

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Selleck Chemicals
S1898 external link Add to cart Please log in.
Data Source Data ID
PubChem 6603067 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.342044  H Acceptors
H Donor LogD (pH = 5.5) -1.295211 
LogD (pH = 7.4) 0.09575427  Log P 1.7998394 
Molar Refractivity 82.5211 cm3 Polarizability 31.391611 Å3
Polar Surface Area 41.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Salt Data
HCL expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S1898 external link
Research Area: Neurological Disease
Biological Activity:
Tropisetron is a selective 5-HT3 receptor antagonist and α7-nicotinic receptor agonist with an IC50 of 70.1 ± 0.9 nM for 5-HT3 receptor. [1] It is used mainly as an antiemetic to treat nausea and vomiting following chemotherapy, although it has been used experimentally as an analgesic in cases of fibromyalgia. [2]

REFERENCES

REFERENCES

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  • • Rothlin CV et al. Mol Pharmacol. 2003 May; 63(5)
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PATENTS

PATENTS

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INTERNET

INTERNET

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