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(3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol

ChemBase ID: 866145
Molecular Formular: C12H15F3N4O3
Molecular Mass: 320.2677096
Monoisotopic Mass: 320.10962502
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(C(F)(F)F)nc(nc1)N
Canonical SMILES:
Nc1ncc(c(n1)C(F)(F)F)C(=O)N1CC[C@]([C@H](C1)O)(C)O
InChI:
InChI=1S/C12H15F3N4O3/c1-11(22)2-3-19(5-7(11)20)9(21)6-4-17-10(16)18-8(6)12(13,14)15/h4,7,20,22H,2-3,5H2,1H3,(H2,16,17,18)/t7-,11-/m0/s1
InChIKey:
VLTZNHUGGHZHRT-CPCISQLKSA-N

Cite this record

CBID:866145 http://www.chembase.cn/molecule-866145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
IUPAC Traditional name
(3S,4S)-1-[2-amino-4-(trifluoromethyl)pyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
Synonyms
(3S*,4S*)-1-{[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.46219  H Acceptors
H Donor LogD (pH = 5.5) -0.6304052 
LogD (pH = 7.4) -0.63037246  Log P -0.6303717 
Molar Refractivity 71.3018 cm3 Polarizability 25.596863 Å3
Polar Surface Area 112.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.71  LOG S -2.24 
Polar Surface Area 112.57 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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