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(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 322386
Molecular Formular: C19H20N2O5
Molecular Mass: 356.3725
Monoisotopic Mass: 356.13722175
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](CN(C(=O)Cn2c(=O)cccc2)C1)c1cc(OC)ccc1)C(=O)O
Canonical SMILES:
COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cn1ccccc1=O
InChI:
InChI=1S/C19H20N2O5/c1-26-14-6-4-5-13(9-14)15-10-21(11-16(15)19(24)25)18(23)12-20-8-3-2-7-17(20)22/h2-9,15-16H,10-12H2,1H3,(H,24,25)/t15-,16+/m0/s1
InChIKey:
XKKUGWMPDOVZLL-JKSUJKDBSA-N

Cite this record

CBID:322386 http://www.chembase.cn/molecule-322386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-oxopyridin-1-yl)acetyl]pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4R*)-4-(3-methoxyphenyl)-1-[(2-oxopyridin-1(2H)-yl)acetyl]pyrrolidine-3-carboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11283295 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 4.0840216  H Acceptors
H Donor LogD (pH = 5.5) -0.9445146 
LogD (pH = 7.4) -2.6244287  Log P 0.48448578 
Molar Refractivity 95.2989 cm3 Polarizability 35.983852 Å3
Polar Surface Area 87.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.9  LOG S -2.57 
Polar Surface Area 88.84 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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