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

2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

ChemBase ID: 341158
Molecular Formular: C22H24FN3
Molecular Mass: 349.4444632
Monoisotopic Mass: 349.195426
SMILES and InChIs

SMILES:
N1(Cc2c(C#N)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
Canonical SMILES:
N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
InChI:
InChI=1S/C22H24FN3/c23-21-8-5-17(6-9-21)12-25-13-18-7-10-22(16-25)26(14-18)15-20-4-2-1-3-19(20)11-24/h1-6,8-9,18,22H,7,10,12-16H2/t18-,22+/m0/s1
InChIKey:
MLZMNNFHEUGKGQ-PGRDOPGGSA-N

Cite this record

CBID:341158 http://www.chembase.cn/molecule-341158.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
IUPAC Traditional name
2-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
Synonyms
2-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13980550 external link Add to cart
Data Source Data ID Price
ChemBridge
13980550 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) 0.9402976  LogD (pH = 7.4) 3.031242 
Log P 4.0551195  Molar Refractivity 103.0228 cm3
Polarizability 39.572876 Å3 Polar Surface Area 30.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.06  LOG S -3.62 
Polar Surface Area 30.27 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