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164266014 molecular structure
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4-[(5s,7s)-5,7-diethyl-6-hydroxy-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzene-1,3-diol

ChemBase ID: 210104
Molecular Formular: C18H26N2O3
Molecular Mass: 318.41064
Monoisotopic Mass: 318.1943427
SMILES and InChIs

SMILES:
[C@]12(C([C@]3(CN(C(N(C2)C3)c2c(cc(cc2)O)O)C1)CC)O)CC
Canonical SMILES:
CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1O)O)CC
InChI:
InChI=1S/C18H26N2O3/c1-3-17-8-19-10-18(4-2,16(17)23)11-20(9-17)15(19)13-6-5-12(21)7-14(13)22/h5-7,15-16,21-23H,3-4,8-11H2,1-2H3/t15?,16?,17-,18+
InChIKey:
MGGLVAWJUXHLPV-OWCVQMPJSA-N

Cite this record

CBID:210104 http://www.chembase.cn/molecule-210104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(5s,7s)-5,7-diethyl-6-hydroxy-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzene-1,3-diol
IUPAC Traditional name
4-[(1r,5R,7S)-5,7-diethyl-6-hydroxy-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl]benzene-1,3-diol
PubChem SID
164266014
PubChem CID
1789862

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1789862 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.107344  H Acceptors
H Donor LogD (pH = 5.5) 1.2037344 
LogD (pH = 7.4) 2.1280391  Log P 2.104081 
Molar Refractivity 88.7909 cm3 Polarizability 35.11577 Å3
Polar Surface Area 67.17 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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