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(7S,9aR)-N-benzyl-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
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ChemBase ID:
350121
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Molecular Formular:
C23H26N4O4
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Molecular Mass:
422.47694
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Monoisotopic Mass:
422.19540533
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)COCc1ccccc1)CN(C(=O)NCc1ccccc1)CC2
Canonical SMILES:
O=C(N1CCN2[C@H](C1)C(=O)N[C@H](C2=O)COCc1ccccc1)NCc1ccccc1
InChI:
InChI=1S/C23H26N4O4/c28-21-20-14-26(23(30)24-13-17-7-3-1-4-8-17)11-12-27(20)22(29)19(25-21)16-31-15-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2,(H,24,30)(H,25,28)/t19-,20+/m0/s1
InChIKey:
DABWBGAKSUHGNU-VQTJNVASSA-N
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Cite this record
CBID:350121 http://www.chembase.cn/molecule-350121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(7S,9aR)-N-benzyl-7-[(benzyloxy)methyl]-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
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IUPAC Traditional name
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(7S,9aR)-N-benzyl-7-[(benzyloxy)methyl]-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
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Synonyms
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(7S,9aR)-N-benzyl-7-[(benzyloxy)methyl]-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide
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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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10.814021
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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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LogD (pH = 5.5)
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0.80313545
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LogD (pH = 7.4)
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0.80298907
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Log P
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0.80313736
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Molar Refractivity
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114.1577 cm3
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Polarizability
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44.193253 Å3
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Polar Surface Area
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90.98 Å2
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Rotatable Bonds
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6
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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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2.71
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LOG S
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-2.93
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Polar Surface Area
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90.98 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent