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(3S,9aR)-8-(3-methylbutyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

ChemBase ID: 460075
Molecular Formular: C15H27N3O2
Molecular Mass: 281.39378
Monoisotopic Mass: 281.21032712
SMILES and InChIs

SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)C(C)C)CN(CC2)CCC(C)C
Canonical SMILES:
CC(CCN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C(C)C)C
InChI:
InChI=1S/C15H27N3O2/c1-10(2)5-6-17-7-8-18-12(9-17)14(19)16-13(11(3)4)15(18)20/h10-13H,5-9H2,1-4H3,(H,16,19)/t12-,13+/m1/s1
InChIKey:
WKJWYGLMSPATOH-OLZOCXBDSA-N

Cite this record

CBID:460075 http://www.chembase.cn/molecule-460075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,9aR)-8-(3-methylbutyl)-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
(3S,9aR)-3-isopropyl-8-(3-methylbutyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
Synonyms
(3S,9aR)-3-isopropyl-8-(3-methylbutyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

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)
Acid pKa 11.615613  H Acceptors
H Donor LogD (pH = 5.5) -1.2454296 
LogD (pH = 7.4) 0.5070463  Log P 1.139363 
Molar Refractivity 78.2108 cm3 Polarizability 30.849308 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.77  LOG S 0.3 
Polar Surface Area 52.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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