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(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

ChemBase ID: 370218
Molecular Formular: C13H18N2O4
Molecular Mass: 266.29302
Monoisotopic Mass: 266.12665707
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CN(C1)C(CO)CO)c1cnccc1)C(=O)O
Canonical SMILES:
OCC(N1C[C@H]([C@@H](C1)c1cccnc1)C(=O)O)CO
InChI:
InChI=1S/C13H18N2O4/c16-7-10(8-17)15-5-11(12(6-15)13(18)19)9-2-1-3-14-4-9/h1-4,10-12,16-17H,5-8H2,(H,18,19)/t11-,12+/m0/s1
InChIKey:
MYZIEPZJPIBHGO-NWDGAFQWSA-N

Cite this record

CBID:370218 http://www.chembase.cn/molecule-370218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4R*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

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 2.9611173  H Acceptors
H Donor LogD (pH = 5.5) -3.7990499 
LogD (pH = 7.4) -3.8074276  Log P -3.795633 
Molar Refractivity 68.2795 cm3 Polarizability 26.764542 Å3
Polar Surface Area 93.89 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.03  LOG S -1.89 
Polar Surface Area 93.89 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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