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(3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

ChemBase ID: 320414
Molecular Formular: C16H19F2N3O3
Molecular Mass: 339.3371664
Monoisotopic Mass: 339.13944792
SMILES and InChIs

SMILES:
N12C(=O)[C@@H](NC(=O)[C@H]1CN(Cc1cc(c(cc1)F)F)CC2)[C@H](O)C
Canonical SMILES:
O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C16H19F2N3O3/c1-9(22)14-16(24)21-5-4-20(8-13(21)15(23)19-14)7-10-2-3-11(17)12(18)6-10/h2-3,6,9,13-14,22H,4-5,7-8H2,1H3,(H,19,23)/t9-,13-,14+/m1/s1
InChIKey:
ATQQNTVKDODWNR-FZQKWOKYSA-N

Cite this record

CBID:320414 http://www.chembase.cn/molecule-320414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-[(1R)-1-hydroxyethyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
(3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-[(1R)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
Synonyms
(3S,9aR)-8-(3,4-difluorobenzyl)-3-[(1R)-1-hydroxyethyl]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 11003264 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 9.474542  H Acceptors
H Donor LogD (pH = 5.5) -0.42201623 
LogD (pH = 7.4) 0.0076208487  Log P 0.020491743 
Molar Refractivity 81.8009 cm3 Polarizability 31.357685 Å3
Polar Surface Area 72.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.15  LOG S -0.06 
Polar Surface Area 72.88 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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