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164251541 molecular structure
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(5s,7s)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

ChemBase ID: 195631
Molecular Formular: C18H24N2O
Molecular Mass: 284.39596
Monoisotopic Mass: 284.1888634
SMILES and InChIs

SMILES:
[C@@]12(C(=O)[C@]3(CN(C(N(C1)C3)c1ccc(cc1)CC)C2)C)C
Canonical SMILES:
CCc1ccc(cc1)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
InChI:
InChI=1S/C18H24N2O/c1-4-13-5-7-14(8-6-13)15-19-9-17(2)10-20(15)12-18(3,11-19)16(17)21/h5-8,15H,4,9-12H2,1-3H3/t15?,17-,18+
InChIKey:
BIKLJVZQIJVATN-ZNXRZULTSA-N

Cite this record

CBID:195631 http://www.chembase.cn/molecule-195631.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5s,7s)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
IUPAC Traditional name
(1s,5S,7R)-2-(4-ethylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem SID
164251541
PubChem CID
907190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 907190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1077697  LogD (pH = 7.4) 3.8480706 
Log P 3.8737316  Molar Refractivity 84.6528 cm3
Polarizability 33.298172 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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