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8-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

ChemBase ID: 410411
Molecular Formular: C13H15N3O3S
Molecular Mass: 293.3415
Monoisotopic Mass: 293.08341236
SMILES and InChIs

SMILES:
C12N(C(=O)CNC1=O)CCN(C(=O)c1c(ccs1)C)C2
Canonical SMILES:
O=C1NCC(=O)N2C1CN(CC2)C(=O)c1sccc1C
InChI:
InChI=1S/C13H15N3O3S/c1-8-2-5-20-11(8)13(19)15-3-4-16-9(7-15)12(18)14-6-10(16)17/h2,5,9H,3-4,6-7H2,1H3,(H,14,18)
InChIKey:
HPOWUHAHKMJYDI-UHFFFAOYSA-N

Cite this record

CBID:410411 http://www.chembase.cn/molecule-410411.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
8-(3-methylthiophene-2-carbonyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
Synonyms
8-[(3-methyl-2-thienyl)carbonyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-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)
Acid pKa 10.994642  H Acceptors
H Donor LogD (pH = 5.5) -0.42044425 
LogD (pH = 7.4) -0.42054084  Log P -0.420443 
Molar Refractivity 73.1719 cm3 Polarizability 27.58521 Å3
Polar Surface Area 69.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.21  LOG S -2.83 
Polar Surface Area 69.72 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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