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

(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

ChemBase ID: 460105
Molecular Formular: C22H28N4O
Molecular Mass: 364.48392
Monoisotopic Mass: 364.22631154
SMILES and InChIs

SMILES:
N1(C(=O)Nc2c(c(ccc2)C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
Canonical SMILES:
O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1cccc(c1C)C
InChI:
InChI=1S/C22H28N4O/c1-16-6-5-8-21(17(16)2)24-22(27)26-13-18-9-10-20(26)15-25(12-18)14-19-7-3-4-11-23-19/h3-8,11,18,20H,9-10,12-15H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
InChIKey:
DHEJYGOTKRSXRH-AZUAARDMSA-N

Cite this record

CBID:460105 http://www.chembase.cn/molecule-460105.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
IUPAC Traditional name
(1S,5R)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
Synonyms
(1S*,5R*)-N-(2,3-dimethylphenyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32285562 external link Add to cart
Data Source Data ID Price
ChemBridge
32285562 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Polar Surface Area 48.47 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.52  LOG S -2.71 
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 13.579986  H Acceptors
H Donor LogD (pH = 5.5) 1.7258921 
LogD (pH = 7.4) 3.1713893  Log P 3.3570838 
Molar Refractivity 109.2785 cm3 Polarizability 41.53118 Å3
Polar Surface Area 48.47 Å2

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