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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
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ChemBase ID:
320414
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Molecular Formular:
C16H19F2N3O3
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Molecular Mass:
339.3371664
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Monoisotopic Mass:
339.13944792
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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
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Cite this record
CBID:320414 http://www.chembase.cn/molecule-320414.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(3S,9aR)-8-[(3,4-difluorophenyl)methyl]-3-[(1R)-1-hydroxyethyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
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Synonyms
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(3S,9aR)-8-(3,4-difluorobenzyl)-3-[(1R)-1-hydroxyethyl]tetrahydro-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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9.474542
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.42201623
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LogD (pH = 7.4)
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0.0076208487
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Log P
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0.020491743
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Molar Refractivity
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81.8009 cm3
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Polarizability
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31.357685 Å3
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Polar Surface Area
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72.88 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.15
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LOG S
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-0.06
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Polar Surface Area
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72.88 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