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N-(2-ethoxyphenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

ChemBase ID: 460102
Molecular Formular: C17H22N4O4
Molecular Mass: 346.38098
Monoisotopic Mass: 346.1641052
SMILES and InChIs

SMILES:
C12N(C(=O)CN(C1=O)C)CCN(C(=O)Nc1c(OCC)cccc1)C2
Canonical SMILES:
CCOc1ccccc1NC(=O)N1CCN2C(C1)C(=O)N(CC2=O)C
InChI:
InChI=1S/C17H22N4O4/c1-3-25-14-7-5-4-6-12(14)18-17(24)20-8-9-21-13(10-20)16(23)19(2)11-15(21)22/h4-7,13H,3,8-11H2,1-2H3,(H,18,24)
InChIKey:
IVFOFXNSSWVUQP-UHFFFAOYSA-N

Cite this record

CBID:460102 http://www.chembase.cn/molecule-460102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-ethoxyphenyl)-8-methyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
IUPAC Traditional name
N-(2-ethoxyphenyl)-8-methyl-6,9-dioxo-tetrahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
Synonyms
N-(2-ethoxyphenyl)-8-methyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

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)
Acid pKa 11.865053  H Acceptors
H Donor LogD (pH = 5.5) -0.37040865 
LogD (pH = 7.4) -0.37042263  Log P -0.37040848 
Molar Refractivity 91.8106 cm3 Polarizability 34.632313 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.2  LOG S -2.75 
Polar Surface Area 82.19 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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