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(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-hydroxyphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 360230
Molecular Formular: C19H24N2O5S
Molecular Mass: 392.46926
Monoisotopic Mass: 392.14059288
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)C(=O)CCc1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)CCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1
InChI:
InChI=1S/C19H24N2O5S/c22-15-6-1-13(2-7-15)3-8-18(23)20-9-10-21(19(24)14-4-5-14)17-12-27(25,26)11-16(17)20/h1-2,6-7,14,16-17,22H,3-5,8-12H2/t16-,17+/m0/s1
InChIKey:
KEQXNHQRCPOAJQ-DLBZAZTESA-N

Cite this record

CBID:360230 http://www.chembase.cn/molecule-360230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-hydroxyphenyl)propanoyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aR,7aS)-1-cyclopropanecarbonyl-4-[3-(4-hydroxyphenyl)propanoyl]-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
4-{3-[(4aS*,7aR*)-4-(cyclopropylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16778405 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 9.505264  H Acceptors
H Donor LogD (pH = 5.5) 0.026064849 
LogD (pH = 7.4) 0.02273294  Log P 0.02610805 
Molar Refractivity 98.2258 cm3 Polarizability 39.354553 Å3
Polar Surface Area 94.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -2.99 
Polar Surface Area 94.99 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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