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604-51-3 molecular structure
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8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

ChemBase ID: 166042
Molecular Formular: C23H27NO
Molecular Mass: 333.46658
Monoisotopic Mass: 333.20926449
SMILES and InChIs

SMILES:
C12CCC(N1C)CC(C2)OC1c2c(CCc3c1cccc3)cccc2
Canonical SMILES:
CN1C2CCC1CC(C2)OC1c2ccccc2CCc2c1cccc2
InChI:
InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3
InChIKey:
ZWPODSUQWXAZNC-UHFFFAOYSA-N

Cite this record

CBID:166042 http://www.chembase.cn/molecule-166042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
Synonyms
(3-endo)-3-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane
3α-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-1αH,5αH-tropane
Dibenzheptropine
Deptropine
CAS Number
604-51-3
PubChem SID
162260175
PubChem CID
16576

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D288360 external link Add to cart
PubChem 16576 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 16576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3548615  LogD (pH = 7.4) 2.6128013 
Log P 4.7485175  Molar Refractivity 102.5206 cm3
Polarizability 40.097805 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Hurley, J., et al.: J. Neurochem., 72, 413 (1999)
  • • Miyazawa, A., et al.: Nature, 423, 949 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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