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N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide

ChemBase ID: 450049
Molecular Formular: C17H27N3O2S
Molecular Mass: 337.48018
Monoisotopic Mass: 337.18239812
SMILES and InChIs

SMILES:
N1(C[C@H](NC(=O)Cc2ncsc2)[C@H](C1)CCC)C1CCOCC1
Canonical SMILES:
CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1cscn1)C1CCOCC1
InChI:
InChI=1S/C17H27N3O2S/c1-2-3-13-9-20(15-4-6-22-7-5-15)10-16(13)19-17(21)8-14-11-23-12-18-14/h11-13,15-16H,2-10H2,1H3,(H,19,21)/t13-,16-/m0/s1
InChIKey:
YYBBKLYOPFQIKR-BBRMVZONSA-N

Cite this record

CBID:450049 http://www.chembase.cn/molecule-450049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide
IUPAC Traditional name
N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-2-(1,3-thiazol-4-yl)acetamide
Synonyms
N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(1,3-thiazol-4-yl)acetamide

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 15.216542  H Acceptors
H Donor LogD (pH = 5.5) -1.9944855 
LogD (pH = 7.4) -0.648466  Log P 1.368864 
Molar Refractivity 91.6005 cm3 Polarizability 35.87042 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -3.69 
Polar Surface Area 54.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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