Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one

ChemBase ID: 470216
Molecular Formular: C17H22N4O
Molecular Mass: 298.38278
Monoisotopic Mass: 298.17936134
SMILES and InChIs

SMILES:
n12c(nc(c1)CCC(=O)N1[C@@H]3CC[C@H]1CNCC3)cccc2
Canonical SMILES:
O=C(N1[C@H]2CCNC[C@@H]1CC2)CCc1cn2c(n1)cccc2
InChI:
InChI=1S/C17H22N4O/c22-17(21-14-5-6-15(21)11-18-9-8-14)7-4-13-12-20-10-2-1-3-16(20)19-13/h1-3,10,12,14-15,18H,4-9,11H2/t14-,15+/m1/s1
InChIKey:
MQGADJPQQKSRDT-CABCVRRESA-N

Cite this record

CBID:470216 http://www.chembase.cn/molecule-470216.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
IUPAC Traditional name
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-{imidazo[1,2-a]pyridin-2-yl}propan-1-one
Synonyms
2-{3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}imidazo[1,2-a]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33917434 external link Add to cart
Data Source Data ID Price
ChemBridge
33917434 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -3.2611542  LogD (pH = 7.4) -0.9518719 
Log P 0.40555483  Molar Refractivity 85.539 cm3
Polarizability 32.976147 Å3 Polar Surface Area 49.64 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.17  LOG S -2.83 
Polar Surface Area 49.64 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle