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164266142 molecular structure
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(5s,7s)-5,7-diethyl-2-(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

ChemBase ID: 210232
Molecular Formular: C19H28N2O2
Molecular Mass: 316.43782
Monoisotopic Mass: 316.21507815
SMILES and InChIs

SMILES:
[C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(cc1)OC)C2)CC)O)CC
Canonical SMILES:
CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1)OC)CC
InChI:
InChI=1S/C19H28N2O2/c1-4-18-10-20-12-19(5-2,17(18)22)13-21(11-18)16(20)14-6-8-15(23-3)9-7-14/h6-9,16-17,22H,4-5,10-13H2,1-3H3/t16?,17?,18-,19+
InChIKey:
HZEHWUHANVYMFF-YHFFBGSDSA-N

Cite this record

CBID:210232 http://www.chembase.cn/molecule-210232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5s,7s)-5,7-diethyl-2-(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
IUPAC Traditional name
(1r,5R,7S)-5,7-diethyl-2-(4-methoxyphenyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol
PubChem SID
164266142
PubChem CID
1790640

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790640 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.153653  H Acceptors
H Donor LogD (pH = 5.5) 2.030798 
LogD (pH = 7.4) 2.706443  Log P 2.727653 
Molar Refractivity 91.2923 cm3 Polarizability 36.429096 Å3
Polar Surface Area 35.94 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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