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(2S,4S)-N,N-diethyl-4-(2-methoxyacetamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

ChemBase ID: 323688
Molecular Formular: C17H27N3O3S
Molecular Mass: 353.47958
Monoisotopic Mass: 353.17731274
SMILES and InChIs

SMILES:
N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)COC)Cc1cscc1
Canonical SMILES:
COCC(=O)N[C@H]1C[C@H](N(C1)Cc1ccsc1)C(=O)N(CC)CC
InChI:
InChI=1S/C17H27N3O3S/c1-4-19(5-2)17(22)15-8-14(18-16(21)11-23-3)10-20(15)9-13-6-7-24-12-13/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,18,21)/t14-,15-/m0/s1
InChIKey:
QHQNPMOTSRPFTO-GJZGRUSLSA-N

Cite this record

CBID:323688 http://www.chembase.cn/molecule-323688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-N,N-diethyl-4-(2-methoxyacetamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
IUPAC Traditional name
(2S,4S)-N,N-diethyl-4-(2-methoxyacetamido)-1-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
Synonyms
(4S)-N,N-diethyl-4-[(methoxyacetyl)amino]-1-(3-thienylmethyl)-L-prolinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11469193 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 14.381882  H Acceptors
H Donor LogD (pH = 5.5) -0.77506924 
LogD (pH = 7.4) 0.43948296  Log P 0.5349927 
Molar Refractivity 95.0628 cm3 Polarizability 36.85855 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.22  LOG S -3.27 
Polar Surface Area 61.88 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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