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(4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 320331
Molecular Formular: C15H16N6O3S
Molecular Mass: 360.39094
Monoisotopic Mass: 360.1004594
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3nnccc3)CCN([C@@H]2C1)c1ncccn1
Canonical SMILES:
O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)c1cccnn1
InChI:
InChI=1S/C15H16N6O3S/c22-14(11-3-1-6-18-19-11)20-7-8-21(15-16-4-2-5-17-15)13-10-25(23,24)9-12(13)20/h1-6,12-13H,7-10H2/t12-,13+/m0/s1
InChIKey:
CRAGUAIJACRQSD-QWHCGFSZSA-N

Cite this record

CBID:320331 http://www.chembase.cn/molecule-320331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-(pyridazine-3-carbonyl)-4-(pyrimidin-2-yl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-(pyridazin-3-ylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

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) -1.268765  LogD (pH = 7.4) -1.2669704 
Log P -1.2669474  Molar Refractivity 90.3653 cm3
Polarizability 34.238472 Å3 Polar Surface Area 109.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.62  LOG S -1.75 
Polar Surface Area 109.25 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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