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(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

ChemBase ID: 370342
Molecular Formular: C19H27FN2O3S
Molecular Mass: 382.4926832
Monoisotopic Mass: 382.17264195
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(c(cc1)F)C
Canonical SMILES:
CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C)F)C
InChI:
InChI=1S/C19H27FN2O3S/c1-13(2)8-19(23)22-7-6-21(17-11-26(24,25)12-18(17)22)10-15-4-5-16(20)14(3)9-15/h4-5,9,13,17-18H,6-8,10-12H2,1-3H3/t17-,18+/m0/s1
InChIKey:
QJZZXJXLQRXYGN-ZWKOTPCHSA-N

Cite this record

CBID:370342 http://www.chembase.cn/molecule-370342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(3-methylbutanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
IUPAC Traditional name
(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-4-(3-methylbutanoyl)-hexahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione
Synonyms
(4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-(3-methylbutanoyl)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) 1.8061293  LogD (pH = 7.4) 1.8561183 
Log P 1.8567944  Molar Refractivity 98.8983 cm3
Polarizability 39.337673 Å3 Polar Surface Area 57.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.5  LOG S -4.12 
Polar Surface Area 57.69 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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