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(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

ChemBase ID: 370038
Molecular Formular: C19H26N4O3
Molecular Mass: 358.43474
Monoisotopic Mass: 358.20049071
SMILES and InChIs

SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)CC(C)C)CN(C(=O)NCc1ccccc1)CC2
Canonical SMILES:
CC(C[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NCc1ccccc1)C
InChI:
InChI=1S/C19H26N4O3/c1-13(2)10-15-18(25)23-9-8-22(12-16(23)17(24)21-15)19(26)20-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,26)(H,21,24)/t15-,16+/m0/s1
InChIKey:
KATCLEKPOQCWNP-JKSUJKDBSA-N

Cite this record

CBID:370038 http://www.chembase.cn/molecule-370038.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
IUPAC Traditional name
(7S,9aR)-N-benzyl-7-(2-methylpropyl)-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
Synonyms
(7S,9aR)-N-benzyl-7-isobutyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

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 11.235295  H Acceptors
H Donor LogD (pH = 5.5) 0.7365571 
LogD (pH = 7.4) 0.73650163  Log P 0.73655784 
Molar Refractivity 96.9238 cm3 Polarizability 37.597046 Å3
Polar Surface Area 81.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.52  LOG S -2.13 
Polar Surface Area 81.75 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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