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(1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 470036
Molecular Formular: C14H20N4O2
Molecular Mass: 276.3342
Monoisotopic Mass: 276.1586259
SMILES and InChIs

SMILES:
C1(=O)N([C@H]2CN(c3ncccn3)C[C@@H]1CC2)CCOC
Canonical SMILES:
COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncccn1
InChI:
InChI=1S/C14H20N4O2/c1-20-8-7-18-12-4-3-11(13(18)19)9-17(10-12)14-15-5-2-6-16-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12+/m0/s1
InChIKey:
OECOFPLPKQJHRV-NWDGAFQWSA-N

Cite this record

CBID:470036 http://www.chembase.cn/molecule-470036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33887360 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.5451276  LogD (pH = 7.4) 0.5472327 
Log P 0.54725957  Molar Refractivity 75.6851 cm3
Polarizability 28.569902 Å3 Polar Surface Area 58.56 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.79  LOG S -1.89 
Polar Surface Area 58.56 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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