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604-51-3 molecular structure
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(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

ChemBase ID: 130426
Molecular Formular: C23H27NO
Molecular Mass: 333.46658
Monoisotopic Mass: 333.20926449
SMILES and InChIs

SMILES:
CN1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2ccccc12
Canonical SMILES:
CN1[C@@H]2CC[C@H]1C[C@H](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/t18-,19+,20+
InChIKey:
ZWPODSUQWXAZNC-PMOLBWCYSA-N

Cite this record

CBID:130426 http://www.chembase.cn/molecule-130426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
Synonyms
Deptropine
CAS Number
604-51-3
PubChem SID
162224705
PubChem CID
203911
16576
CHEBI ID
50189
ATC CODE
R06AX16
Chemspider ID
16735768
KEGG ID
D07404
Unique Ingredient Identifier
AY31301GKG
Wikipedia Title
Deptropine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

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

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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