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

8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

ChemBase ID: 470656
Molecular Formular: C21H25FN4O2
Molecular Mass: 384.4472032
Monoisotopic Mass: 384.19615428
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(F)ccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
Canonical SMILES:
Fc1cccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
InChI:
InChI=1S/C21H25FN4O2/c22-17-4-1-3-16(11-17)20(28)26-9-2-7-21(14-26)8-5-19(27)25(13-21)10-6-18-12-23-15-24-18/h1,3-4,11-12,15H,2,5-10,13-14H2,(H,23,24)
InChIKey:
CCJPBKGRJTXEBB-UHFFFAOYSA-N

Cite this record

CBID:470656 http://www.chembase.cn/molecule-470656.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
Synonyms
8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33992111 external link Add to cart
Data Source Data ID Price
ChemBridge
33992111 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 13.101818  H Acceptors
H Donor LogD (pH = 5.5) 0.5898578 
LogD (pH = 7.4) 1.3268728  Log P 1.3788787 
Molar Refractivity 103.8989 cm3 Polarizability 39.275345 Å3
Polar Surface Area 69.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.83  LOG S -2.71 
Polar Surface Area 69.3 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