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(3S,4R)-4-(2-methylphenyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-3-carboxylic acid

ChemBase ID: 410364
Molecular Formular: C21H24N2O4
Molecular Mass: 368.42626
Monoisotopic Mass: 368.17360726
SMILES and InChIs

SMILES:
c1(C(=O)N2C[C@H]([C@@H](C2)c2c(C)cccc2)C(=O)O)c(=O)[nH]c(cc1)C(C)C
Canonical SMILES:
OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)C(=O)c1ccc([nH]c1=O)C(C)C
InChI:
InChI=1S/C21H24N2O4/c1-12(2)18-9-8-15(19(24)22-18)20(25)23-10-16(17(11-23)21(26)27)14-7-5-4-6-13(14)3/h4-9,12,16-17H,10-11H2,1-3H3,(H,22,24)(H,26,27)/t16-,17+/m0/s1
InChIKey:
XPEULYGPNSEHSU-DLBZAZTESA-N

Cite this record

CBID:410364 http://www.chembase.cn/molecule-410364.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R)-4-(2-methylphenyl)-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4R)-1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
Synonyms
(3S*,4R*)-1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-(2-methylphenyl)pyrrolidine-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 4.226938  H Acceptors
H Donor LogD (pH = 5.5) 0.83749896 
LogD (pH = 7.4) -0.8844158  Log P 2.1307302 
Molar Refractivity 103.7846 cm3 Polarizability 38.87626 Å3
Polar Surface Area 86.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.94  LOG S -3.54 
Polar Surface Area 90.47 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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