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

(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

ChemBase ID: 865904
Molecular Formular: C18H25N3O4
Molecular Mass: 347.4088
Monoisotopic Mass: 347.1845063
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
Canonical SMILES:
COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccn(c(=O)c1)CC
InChI:
InChI=1S/C18H25N3O4/c1-3-19-7-6-13(10-16(19)22)17(23)20-11-14-4-5-15(12-20)21(18(14)24)8-9-25-2/h6-7,10,14-15H,3-5,8-9,11-12H2,1-2H3/t14-,15+/m0/s1
InChIKey:
VWPDISURNBQWJM-LSDHHAIUSA-N

Cite this record

CBID:865904 http://www.chembase.cn/molecule-865904.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
IUPAC Traditional name
(1S,5R)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
Synonyms
(1S*,5R*)-3-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-6-(2-methoxyethyl)-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 66760835 external link Add to cart
Data Source Data ID Price
ChemBridge
66760835 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) -0.616498  LogD (pH = 7.4) -0.61649644 
Log P -0.61649644  Molar Refractivity 93.8936 cm3
Polarizability 35.584938 Å3 Polar Surface Area 70.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.87  LOG S -2.3 
Polar Surface Area 71.85 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