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2-ethyl-9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 450051
Molecular Formular: C16H26N4O3S
Molecular Mass: 354.46764
Monoisotopic Mass: 354.17256171
SMILES and InChIs

SMILES:
S(=O)(=O)(c1n(ncc1)CC)N1CCC2(CN(C(=O)CC2)CC)CC1
Canonical SMILES:
CCN1CC2(CCC1=O)CCN(CC2)S(=O)(=O)c1ccnn1CC
InChI:
InChI=1S/C16H26N4O3S/c1-3-18-13-16(7-5-14(18)21)8-11-19(12-9-16)24(22,23)15-6-10-17-20(15)4-2/h6,10H,3-5,7-9,11-13H2,1-2H3
InChIKey:
AXVMRWYLETWFDF-UHFFFAOYSA-N

Cite this record

CBID:450051 http://www.chembase.cn/molecule-450051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-ethyl-9-(2-ethylpyrazol-3-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
2-ethyl-9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-2,9-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 Acceptors H Donor
LogD (pH = 5.5) 0.14193647  LogD (pH = 7.4) 0.141939 
Log P 0.14193903  Molar Refractivity 102.8253 cm3
Polarizability 36.098186 Å3 Polar Surface Area 75.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.45  LOG S -2.17 
Polar Surface Area 75.51 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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