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(1R,5R)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 510229
Molecular Formular: C17H28N4
Molecular Mass: 288.43102
Monoisotopic Mass: 288.23139692
SMILES and InChIs

SMILES:
N1(c2ncncc2CCC)C[C@@H]2N(C[C@H](C1)CC2)CCC
Canonical SMILES:
CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncncc1CCC
InChI:
InChI=1S/C17H28N4/c1-3-5-15-9-18-13-19-17(15)21-11-14-6-7-16(12-21)20(10-14)8-4-2/h9,13-14,16H,3-8,10-12H2,1-2H3/t14-,16-/m1/s1
InChIKey:
FTZXJQZNNLSZAQ-GDBMZVCRSA-N

Cite this record

CBID:510229 http://www.chembase.cn/molecule-510229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1R,5R)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1R*,5R*)-6-propyl-3-(5-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40494537 external link Add to cart
Data Source Data ID Price
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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) 0.13750531  LogD (pH = 7.4) 1.7300792 
Log P 3.4513316  Molar Refractivity 88.8517 cm3
Polarizability 33.611835 Å3 Polar Surface Area 32.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -3.17 
Polar Surface Area 32.26 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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