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8-[2-(4H-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione

ChemBase ID: 470661
Molecular Formular: C13H18N4O2
Molecular Mass: 262.30762
Monoisotopic Mass: 262.14297584
SMILES and InChIs

SMILES:
N1(C(=O)CC2(CC1=O)CCCC2)CCn1cnnc1
Canonical SMILES:
O=C1CC2(CCCC2)CC(=O)N1CCn1cnnc1
InChI:
InChI=1S/C13H18N4O2/c18-11-7-13(3-1-2-4-13)8-12(19)17(11)6-5-16-9-14-15-10-16/h9-10H,1-8H2
InChIKey:
WNTCLOQUEZBCIR-UHFFFAOYSA-N

Cite this record

CBID:470661 http://www.chembase.cn/molecule-470661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[2-(4H-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
IUPAC Traditional name
8-[2-(1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione
Synonyms
8-[2-(4H-1,2,4-triazol-4-yl)ethyl]-8-azaspiro[4.5]decane-7,9-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.3665459  LogD (pH = 7.4) -0.36627737 
Log P -0.36627394  Molar Refractivity 70.3593 cm3
Polarizability 26.399593 Å3 Polar Surface Area 68.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.09  LOG S -2.04 
Polar Surface Area 68.09 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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