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3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,9-diazaspiro[5.5]undecane

ChemBase ID: 420273
Molecular Formular: C14H22N4OS
Molecular Mass: 294.41568
Monoisotopic Mass: 294.15143234
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC3(CC2)CCNCC3)c(nns1)CC
Canonical SMILES:
CCc1nnsc1C(=O)N1CCC2(CC1)CCNCC2
InChI:
InChI=1S/C14H22N4OS/c1-2-11-12(20-17-16-11)13(19)18-9-5-14(6-10-18)3-7-15-8-4-14/h15H,2-10H2,1H3
InChIKey:
SEFLZRBTHCCXEJ-UHFFFAOYSA-N

Cite this record

CBID:420273 http://www.chembase.cn/molecule-420273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,9-diazaspiro[5.5]undecane
IUPAC Traditional name
3-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-3,9-diazaspiro[5.5]undecane
Synonyms
3-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3,9-diazaspiro[5.5]undecane

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) -2.1091344  LogD (pH = 7.4) -1.6359361 
Log P 1.1218094  Molar Refractivity 80.6262 cm3
Polarizability 30.388725 Å3 Polar Surface Area 58.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.62  LOG S -1.88 
Polar Surface Area 58.12 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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