Home > Compound List > Compound details
13625-39-3 molecular structure
click picture or here to close

1,3,8-triazaspiro[4.5]decane-2,4-dione

ChemBase ID: 77090
Molecular Formular: C7H11N3O2
Molecular Mass: 169.18114
Monoisotopic Mass: 169.08512661
SMILES and InChIs

SMILES:
N1CCC2(CC1)C(=O)NC(=O)N2
Canonical SMILES:
O=C1NC(=O)NC21CCNCC2
InChI:
InChI=1S/C7H11N3O2/c11-5-7(10-6(12)9-5)1-3-8-4-2-7/h8H,1-4H2,(H2,9,10,11,12)
InChIKey:
HRSWSISJJJDBOQ-UHFFFAOYSA-N

Cite this record

CBID:77090 http://www.chembase.cn/molecule-77090.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,8-triazaspiro[4.5]decane-2,4-dione
IUPAC Traditional name
1,3,8-triazaspiro[4.5]decane-2,4-dione
Synonyms
1,3,8-Triaza-spiro[4.5]decane-2,4-dione
2,4-Dioxo-1,3,8-triazaspiro[4.5]decane
1,3,8-Triazaspiro[4.5]decane-2,4-dione
CAS Number
13625-39-3
MDL Number
MFCD06660736
PubChem SID
162041964
PubChem CID
120989

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.461102  H Acceptors
H Donor LogD (pH = 5.5) -4.7975125 
LogD (pH = 7.4) -4.098804  Log P -2.1271446 
Molar Refractivity 41.2423 cm3 Polarizability 16.191713 Å3
Polar Surface Area 70.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
308 - 310°C expand Show data source
328°C expand Show data source
Partition Coefficient
-0.986 expand Show data source
Hydrophobicity(logP)
-2.119 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

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