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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

ChemBase ID: 323499
Molecular Formular: C20H24FN5O2
Molecular Mass: 385.4352632
Monoisotopic Mass: 385.19140325
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

Cite this record

CBID:323499 http://www.chembase.cn/molecule-323499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
(3S,9aR)-8-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
Synonyms
(3S,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11442248 external link Add to cart
Data Source Data ID Price
ChemBridge
11442248 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.004256  H Acceptors
H Donor LogD (pH = 5.5) 0.7228087 
LogD (pH = 7.4) 1.5298103  Log P 1.5610343 
Molar Refractivity 103.1087 cm3 Polarizability 39.828423 Å3
Polar Surface Area 70.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.03  LOG S -1.66 
Polar Surface Area 70.47 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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