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

(1R,6S)-3-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

ChemBase ID: 340347
Molecular Formular: C22H32N4O
Molecular Mass: 368.51568
Monoisotopic Mass: 368.25761166
SMILES and InChIs

SMILES:
N1([C@H]2CN(Cc3c(OCCCCn4cncc4)cccc3)CC[C@@H]1CC2)C
Canonical SMILES:
CN1[C@H]2CC[C@@H]1CN(CC2)Cc1ccccc1OCCCCn1cncc1
InChI:
InChI=1S/C22H32N4O/c1-24-20-8-9-21(24)17-26(13-10-20)16-19-6-2-3-7-22(19)27-15-5-4-12-25-14-11-23-18-25/h2-3,6-7,11,14,18,20-21H,4-5,8-10,12-13,15-17H2,1H3/t20-,21+/m0/s1
InChIKey:
BJYOJPCJNMMFDM-LEWJYISDSA-N

Cite this record

CBID:340347 http://www.chembase.cn/molecule-340347.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,6S)-3-({2-[4-(1H-imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
IUPAC Traditional name
(1R,6S)-3-({2-[4-(imidazol-1-yl)butoxy]phenyl}methyl)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
Synonyms
(1R*,6S*)-3-{2-[4-(1H-imidazol-1-yl)butoxy]benzyl}-9-methyl-3,9-diazabicyclo[4.2.1]nonane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13860747 external link Add to cart
Data Source Data ID Price
ChemBridge
13860747 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) -1.488977  LogD (pH = 7.4) 0.27963892 
Log P 2.6736317  Molar Refractivity 110.3113 cm3
Polarizability 42.878765 Å3 Polar Surface Area 33.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -2.83 
Polar Surface Area 33.53 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