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1-tert-butyl-N-(2-hydroxyethyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide

ChemBase ID: 470430
Molecular Formular: C15H23N3O3S
Molecular Mass: 325.42642
Monoisotopic Mass: 325.14601261
SMILES and InChIs

SMILES:
N1(C(=O)CC(C(=O)N(Cc2nccs2)CCO)C1)C(C)(C)C
Canonical SMILES:
OCCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)Cc1nccs1
InChI:
InChI=1S/C15H23N3O3S/c1-15(2,3)18-9-11(8-13(18)20)14(21)17(5-6-19)10-12-16-4-7-22-12/h4,7,11,19H,5-6,8-10H2,1-3H3
InChIKey:
KADAWMNFCSHKMP-UHFFFAOYSA-N

Cite this record

CBID:470430 http://www.chembase.cn/molecule-470430.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl-N-(2-hydroxyethyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
IUPAC Traditional name
1-tert-butyl-N-(2-hydroxyethyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
Synonyms
1-tert-butyl-N-(2-hydroxyethyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)-3-pyrrolidinecarboxamide

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 15.573419  H Acceptors
H Donor LogD (pH = 5.5) -0.5167754 
LogD (pH = 7.4) -0.5165842  Log P -0.5165818 
Molar Refractivity 84.102 cm3 Polarizability 32.58935 Å3
Polar Surface Area 73.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.72  LOG S -2.19 
Polar Surface Area 73.74 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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