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(4aS,7aR)-1-(2-acetylbenzoyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 470287
Molecular Formular: C18H24N2O5S
Molecular Mass: 380.45856
Monoisotopic Mass: 380.14059288
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@@H]2N(C(=O)c3c(C(=O)C)cccc3)CCN([C@@H]2C1)CCOC
Canonical SMILES:
COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccccc1C(=O)C
InChI:
InChI=1S/C18H24N2O5S/c1-13(21)14-5-3-4-6-15(14)18(22)20-8-7-19(9-10-25-2)16-11-26(23,24)12-17(16)20/h3-6,16-17H,7-12H2,1-2H3/t16-,17+/m1/s1
InChIKey:
YAWWQCTUYZAQIY-SJORKVTESA-N

Cite this record

CBID:470287 http://www.chembase.cn/molecule-470287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-(2-acetylbenzoyl)-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-(2-acetylbenzoyl)-4-(2-methoxyethyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
1-(2-{[(4aS*,7aR*)-4-(2-methoxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenyl)ethanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33930697 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)
Acid pKa 15.478174  H Acceptors
H Donor LogD (pH = 5.5) -0.6050289 
LogD (pH = 7.4) -0.59125763  Log P -0.59107924 
Molar Refractivity 97.3684 cm3 Polarizability 38.47051 Å3
Polar Surface Area 83.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.65  LOG S -1.88 
Polar Surface Area 83.99 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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