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(3R,9aR)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

ChemBase ID: 323528
Molecular Formular: C21H27N5O3
Molecular Mass: 397.47078
Monoisotopic Mass: 397.21138975
SMILES and InChIs

SMILES:
N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
Canonical SMILES:
COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)C(C)C
InChI:
InChI=1S/C21H27N5O3/c1-14(2)19-21(28)25-9-8-24(13-17(25)20(27)23-19)11-15-10-22-26(12-15)16-6-4-5-7-18(16)29-3/h4-7,10,12,14,17,19H,8-9,11,13H2,1-3H3,(H,23,27)/t17-,19-/m1/s1
InChIKey:
WVQURHOYVMMWPD-IEBWSBKVSA-N

Cite this record

CBID:323528 http://www.chembase.cn/molecule-323528.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,9aR)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
(3R,9aR)-3-isopropyl-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
Synonyms
(3R,9aR)-3-isopropyl-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11445717 external link Add to cart
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 10.953264  H Acceptors
H Donor LogD (pH = 5.5) 0.3552579 
LogD (pH = 7.4) 1.1508219  Log P 1.1810653 
Molar Refractivity 109.2261 cm3 Polarizability 42.67362 Å3
Polar Surface Area 79.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -1.3 
Polar Surface Area 79.7 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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