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

4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

ChemBase ID: 420165
Molecular Formular: C17H21N3O4
Molecular Mass: 331.36634
Monoisotopic Mass: 331.15320617
SMILES and InChIs

SMILES:
N1(c2c(OCC1=O)cccn2)CC(=O)N1C[C@H]2[C@H]([C@@H](C1)CC2)OC
Canonical SMILES:
CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)CN1C(=O)COc2c1nccc2
InChI:
InChI=1S/C17H21N3O4/c1-23-16-11-4-5-12(16)8-19(7-11)14(21)9-20-15(22)10-24-13-3-2-6-18-17(13)20/h2-3,6,11-12,16H,4-5,7-10H2,1H3/t11-,12+,16+
InChIKey:
NOPMYYQEJTWGCD-ATCWAGBWSA-N

Cite this record

CBID:420165 http://www.chembase.cn/molecule-420165.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
IUPAC Traditional name
4-{2-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3-one
Synonyms
4-{2-[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]-2-oxoethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25933968 external link Add to cart
Data Source Data ID Price
ChemBridge
25933968 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.216908  H Acceptors
H Donor LogD (pH = 5.5) -0.43029583 
LogD (pH = 7.4) -0.43003803  Log P -0.43003476 
Molar Refractivity 85.3039 cm3 Polarizability 33.191673 Å3
Polar Surface Area 71.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.01  LOG S -2.92 
Polar Surface Area 71.97 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