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(3S,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid

ChemBase ID: 866280
Molecular Formular: C15H22N2O3S
Molecular Mass: 310.41178
Monoisotopic Mass: 310.13511357
SMILES and InChIs

SMILES:
N1(C[C@@H](C(=O)O)[C@@H](C1)CCC)C(=O)CCc1c(ncs1)C
Canonical SMILES:
CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCc1scnc1C
InChI:
InChI=1S/C15H22N2O3S/c1-3-4-11-7-17(8-12(11)15(19)20)14(18)6-5-13-10(2)16-9-21-13/h9,11-12H,3-8H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
InChIKey:
GDKWJPHQSXPUCF-VXGBXAGGSA-N

Cite this record

CBID:866280 http://www.chembase.cn/molecule-866280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3S,4S)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propylpyrrolidine-3-carboxylic acid
Synonyms
(3S*,4S*)-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-propyl-3-pyrrolidinecarboxylic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66829547 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 4.4797764  H Acceptors
H Donor LogD (pH = 5.5) 0.58302784 
LogD (pH = 7.4) -1.1807445  Log P 1.5483867 
Molar Refractivity 80.6207 cm3 Polarizability 31.17837 Å3
Polar Surface Area 70.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.79  LOG S -2.99 
Polar Surface Area 70.5 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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