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

ChemBase ID: 450167
Molecular Formular: C17H16N4O3
Molecular Mass: 324.33394
Monoisotopic Mass: 324.12224039
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CN(C1)Cc1c2c(non2)ccc1)c1ccncc1)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1cccc2c1non2
InChI:
InChI=1S/C17H16N4O3/c22-17(23)14-10-21(9-13(14)11-4-6-18-7-5-11)8-12-2-1-3-15-16(12)20-24-19-15/h1-7,13-14H,8-10H2,(H,22,23)/t13-,14+/m0/s1
InChIKey:
QGKQBQYMVKPROD-UONOGXRCSA-N

Cite this record

CBID:450167 http://www.chembase.cn/molecule-450167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4R*)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic 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 3.5357947  H Acceptors
H Donor LogD (pH = 5.5) -1.4390854 
LogD (pH = 7.4) -1.4024866  Log P -1.4014307 
Molar Refractivity 86.7141 cm3 Polarizability 34.026207 Å3
Polar Surface Area 92.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.04  LOG S -3.22 
Polar Surface Area 92.35 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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