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(3R,9aR)-3-benzyl-8-[(3-fluorophenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
320472
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Molecular Formular:
C21H22FN3O2
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Molecular Mass:
367.4166832
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Monoisotopic Mass:
367.16960518
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(Cc1cc(F)ccc1)CC2
Canonical SMILES:
Fc1cccc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
InChI:
InChI=1S/C21H22FN3O2/c22-17-8-4-7-16(11-17)13-24-9-10-25-19(14-24)20(26)23-18(21(25)27)12-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14H2,(H,23,26)/t18-,19-/m1/s1
InChIKey:
YQEASMFZEXUIGO-RTBURBONSA-N
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Cite this record
CBID:320472 http://www.chembase.cn/molecule-320472.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,9aR)-3-benzyl-8-[(3-fluorophenyl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3R,9aR)-3-benzyl-8-[(3-fluorophenyl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3R,9aR)-3-benzyl-8-(3-fluorobenzyl)tetrahydro-2H-pyrazino[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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10.628805
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.2475336
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LogD (pH = 7.4)
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2.126145
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Log P
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2.1644511
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Molar Refractivity
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100.241 cm3
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Polarizability
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38.64109 Å3
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Polar Surface Area
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52.65 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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3
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H Donor
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1
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Log P
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3.14
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LOG S
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-1.16
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Polar Surface Area
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52.65 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