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2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline

ChemBase ID: 341291
Molecular Formular: C20H26N4
Molecular Mass: 322.44724
Monoisotopic Mass: 322.21574685
SMILES and InChIs

SMILES:
N1(c2nc3c(nc2)cccc3)C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
Canonical SMILES:
CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)c1cnc2c(n1)cccc2)C
InChI:
InChI=1S/C20H26N4/c1-15(2)9-10-23-12-16-7-8-17(23)14-24(13-16)20-11-21-18-5-3-4-6-19(18)22-20/h3-6,9,11,16-17H,7-8,10,12-14H2,1-2H3/t16-,17-/m1/s1
InChIKey:
BEWRLJDMGKTJHO-IAGOWNOFSA-N

Cite this record

CBID:341291 http://www.chembase.cn/molecule-341291.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
IUPAC Traditional name
2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]quinoxaline
Synonyms
2-[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]quinoxaline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 0.7043611  LogD (pH = 7.4) 2.3861384 
Log P 3.7800317  Molar Refractivity 99.1822 cm3
Polarizability 39.182213 Å3 Polar Surface Area 32.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.28  LOG S -3.35 
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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