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(8R,9aS)-8-hydroxy-2-{2-[(4-methylpyridin-2-yl)amino]ethyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

ChemBase ID: 360321
Molecular Formular: C16H22N4O3
Molecular Mass: 318.37088
Monoisotopic Mass: 318.16919058
SMILES and InChIs

SMILES:
N12[C@H](C(=O)N(CC1=O)CCNc1nccc(c1)C)C[C@@H](CC2)O
Canonical SMILES:
Cc1cc(NCCN2CC(=O)N3[C@H](C2=O)C[C@@H](CC3)O)ncc1
InChI:
InChI=1S/C16H22N4O3/c1-11-2-4-17-14(8-11)18-5-7-19-10-15(22)20-6-3-12(21)9-13(20)16(19)23/h2,4,8,12-13,21H,3,5-7,9-10H2,1H3,(H,17,18)/t12-,13+/m1/s1
InChIKey:
UIADDCBLYKWXGH-OLZOCXBDSA-N

Cite this record

CBID:360321 http://www.chembase.cn/molecule-360321.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8R,9aS)-8-hydroxy-2-{2-[(4-methylpyridin-2-yl)amino]ethyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
(8R,9aS)-8-hydroxy-2-{2-[(4-methylpyridin-2-yl)amino]ethyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
Synonyms
(8R*,9aS*)-8-hydroxy-2-{2-[(4-methylpyridin-2-yl)amino]ethyl}tetrahydro-2H-pyrido[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 Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.148289  H Acceptors
H Donor LogD (pH = 5.5) -2.425332 
LogD (pH = 7.4) -1.3624554  Log P -1.068493 
Molar Refractivity 86.3506 cm3 Polarizability 32.38279 Å3
Polar Surface Area 85.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.19  LOG S -2.99 
Polar Surface Area 85.77 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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