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(3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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ChemBase ID:
323499
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Molecular Formular:
C20H24FN5O2
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Molecular Mass:
385.4352632
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Monoisotopic Mass:
385.19140325
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SMILES and InChIs
SMILES:
N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
Canonical SMILES:
CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1cccc(c1)F
InChI:
InChI=1S/C20H24FN5O2/c1-2-4-17-20(28)25-8-7-24(13-18(25)19(27)23-17)11-14-10-22-26(12-14)16-6-3-5-15(21)9-16/h3,5-6,9-10,12,17-18H,2,4,7-8,11,13H2,1H3,(H,23,27)/t17-,18+/m0/s1
InChIKey:
AUKZOSJIAGFQPU-ZWKOTPCHSA-N
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Cite this record
CBID:323499 http://www.chembase.cn/molecule-323499.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
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IUPAC Traditional name
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(3S,9aR)-8-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyltetrahydro-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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11.004256
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.7228087
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LogD (pH = 7.4)
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1.5298103
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Log P
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1.5610343
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Molar Refractivity
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103.1087 cm3
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Polarizability
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39.828423 Å3
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Polar Surface Area
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70.47 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.03
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LOG S
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-1.66
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Polar Surface Area
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70.47 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent