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

(1S,5R)-3-benzyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

ChemBase ID: 510052
Molecular Formular: C18H24N4
Molecular Mass: 296.40996
Monoisotopic Mass: 296.20009679
SMILES and InChIs

SMILES:
N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1ncc[nH]1
Canonical SMILES:
c1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]ccn1
InChI:
InChI=1S/C18H24N4/c1-2-4-15(5-3-1)10-21-11-16-6-7-17(13-21)22(12-16)14-18-19-8-9-20-18/h1-5,8-9,16-17H,6-7,10-14H2,(H,19,20)/t16-,17+/m0/s1
InChIKey:
CYOBOTMRAGDKCL-DLBZAZTESA-N

Cite this record

CBID:510052 http://www.chembase.cn/molecule-510052.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,5R)-3-benzyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
IUPAC Traditional name
(1S,5R)-3-benzyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
Synonyms
(1S*,5R*)-3-benzyl-6-(1H-imidazol-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40463601 external link Add to cart
Data Source Data ID Price
ChemBridge
40463601 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 12.618227  H Acceptors
H Donor LogD (pH = 5.5) -1.352937 
LogD (pH = 7.4) 1.0165837  Log P 2.0110178 
Molar Refractivity 89.3666 cm3 Polarizability 34.926643 Å3
Polar Surface Area 35.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.81  LOG S -1.9 
Polar Surface Area 35.16 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