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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
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ChemBase ID:
360321
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Molecular Formular:
C16H22N4O3
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Molecular Mass:
318.37088
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Monoisotopic Mass:
318.16919058
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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
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Cite this record
CBID:360321 http://www.chembase.cn/molecule-360321.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(8R,9aS)-8-hydroxy-2-{2-[(4-methylpyridin-2-yl)amino]ethyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
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Synonyms
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(8R*,9aS*)-8-hydroxy-2-{2-[(4-methylpyridin-2-yl)amino]ethyl}tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.148289
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-2.425332
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LogD (pH = 7.4)
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-1.3624554
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Log P
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-1.068493
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Molar Refractivity
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86.3506 cm3
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Polarizability
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32.38279 Å3
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Polar Surface Area
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85.77 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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0.19
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LOG S
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-2.99
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Polar Surface Area
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85.77 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent