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

8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

ChemBase ID: 321112
Molecular Formular: C19H32N4O2
Molecular Mass: 348.48298
Monoisotopic Mass: 348.25252628
SMILES and InChIs

SMILES:
n1c(noc1CC(C)C)CN1CC2(CN(C(=O)CC2)C(C)C)CCC1
Canonical SMILES:
CC(Cc1onc(n1)CN1CCCC2(C1)CCC(=O)N(C2)C(C)C)C
InChI:
InChI=1S/C19H32N4O2/c1-14(2)10-17-20-16(21-25-17)11-22-9-5-7-19(12-22)8-6-18(24)23(13-19)15(3)4/h14-15H,5-13H2,1-4H3
InChIKey:
NZVVCNCVQJMONK-UHFFFAOYSA-N

Cite this record

CBID:321112 http://www.chembase.cn/molecule-321112.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(propan-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-isopropyl-8-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
Synonyms
8-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-isopropyl-2,8-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11101191 external link Add to cart
Data Source Data ID Price
ChemBridge
11101191 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
LOG S -3.99  Polar Surface Area 62.47 Å2
Rotatable Bonds H Acceptors
H Donor Log P 2.63 
Molar Refractivity 99.1202 cm3 Polarizability 37.949364 Å3
Polar Surface Area 62.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 1.866525 
LogD (pH = 7.4) 2.6280272  Log P 2.6553354 

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