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3-[(4aR,7aS)-4-[2-(azepan-1-yl)-2-oxoethyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

ChemBase ID: 470800
Molecular Formular: C17H29N3O5S
Molecular Mass: 387.49426
Monoisotopic Mass: 387.18279204
SMILES and InChIs

SMILES:
S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CC(=O)N1CCCCCC1
Canonical SMILES:
OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC(=O)N1CCCCCC1
InChI:
InChI=1S/C17H29N3O5S/c21-16(19-6-3-1-2-4-7-19)11-20-10-9-18(8-5-17(22)23)14-12-26(24,25)13-15(14)20/h14-15H,1-13H2,(H,22,23)/t14-,15+/m1/s1
InChIKey:
AHNIFPUAVJMRNJ-CABCVRRESA-N

Cite this record

CBID:470800 http://www.chembase.cn/molecule-470800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4aR,7aS)-4-[2-(azepan-1-yl)-2-oxoethyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(4aR,7aS)-4-[2-(azepan-1-yl)-2-oxoethyl]-6,6-dioxo-hexahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid
Synonyms
3-[(4aR*,7aS*)-4-(2-azepan-1-yl-2-oxoethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 2.9531884  H Acceptors
H Donor LogD (pH = 5.5) -3.5252526 
LogD (pH = 7.4) -4.3753114  Log P -3.4678292 
Molar Refractivity 96.2076 cm3 Polarizability 38.90078 Å3
Polar Surface Area 98.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.33  LOG S -3.62 
Polar Surface Area 98.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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