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(4aR,7aS)-1-methyl-4-[(5-methylnaphthalen-1-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 510181
Molecular Formular: C19H24N2O2S
Molecular Mass: 344.47106
Monoisotopic Mass: 344.15584902
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c2c(c(ccc2)C)ccc1)C
Canonical SMILES:
CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc2c1cccc2C
InChI:
InChI=1S/C19H24N2O2S/c1-14-5-3-8-17-15(6-4-7-16(14)17)11-21-10-9-20(2)18-12-24(22,23)13-19(18)21/h3-8,18-19H,9-13H2,1-2H3/t18-,19+/m1/s1
InChIKey:
VJTCRRFUHUWUJP-MOPGFXCFSA-N

Cite this record

CBID:510181 http://www.chembase.cn/molecule-510181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,7aS)-1-methyl-4-[(5-methylnaphthalen-1-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aR,7aS)-1-methyl-4-[(5-methylnaphthalen-1-yl)methyl]-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aR*,7aS*)-1-methyl-4-[(5-methyl-1-naphthyl)methyl]octahydrothieno[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) 0.77018344  LogD (pH = 7.4) 1.9562572 
Log P 2.0445514  Molar Refractivity 97.0844 cm3
Polarizability 40.11598 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.04  LOG S -2.45 
Polar Surface Area 40.62 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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