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(4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 323535
Molecular Formular: C15H26N4O3S
Molecular Mass: 342.45694
Monoisotopic Mass: 342.17256171
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cn(nc1)CC)CCOC
Canonical SMILES:
COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnn(c1)CC
InChI:
InChI=1S/C15H26N4O3S/c1-3-19-10-13(8-16-19)9-18-5-4-17(6-7-22-2)14-11-23(20,21)12-15(14)18/h8,10,14-15H,3-7,9,11-12H2,1-2H3/t14-,15+/m1/s1
InChIKey:
QOFLOUDSZWQURE-CABCVRRESA-N

Cite this record

CBID:323535 http://www.chembase.cn/molecule-323535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11446423 external link Add to cart
Data Source Data ID Price
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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) -1.2853078  LogD (pH = 7.4) -0.7350224 
Log P -0.72065437  Molar Refractivity 100.2885 cm3
Polarizability 35.64912 Å3 Polar Surface Area 67.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.43  LOG S 0.47 
Polar Surface Area 67.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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