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2-butyl-8-(1-ethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

ChemBase ID: 460215
Molecular Formular: C19H30N4O2
Molecular Mass: 346.4671
Monoisotopic Mass: 346.23687622
SMILES and InChIs

SMILES:
c1(C(=O)N2CC3(CN(C(=O)CC3)CCCC)CCC2)n(ncc1)CC
Canonical SMILES:
CCCCN1CC2(CCCN(C2)C(=O)c2ccnn2CC)CCC1=O
InChI:
InChI=1S/C19H30N4O2/c1-3-5-12-21-14-19(10-7-17(21)24)9-6-13-22(15-19)18(25)16-8-11-20-23(16)4-2/h8,11H,3-7,9-10,12-15H2,1-2H3
InChIKey:
KIYFAALNBQSKAM-UHFFFAOYSA-N

Cite this record

CBID:460215 http://www.chembase.cn/molecule-460215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-butyl-8-(1-ethyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-butyl-8-(2-ethylpyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
Synonyms
2-butyl-8-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Donor LogD (pH = 5.5) 1.3402429 
LogD (pH = 7.4) 1.340257  Log P 1.3402572 
Molar Refractivity 109.341 cm3 Polarizability 37.285103 Å3
Polar Surface Area 58.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor Log P 0.64 
LOG S -2.27  Polar Surface Area 58.44 Å2
Rotatable Bonds H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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