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N-[(3R,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide

ChemBase ID: 340772
Molecular Formular: C18H28N4O2
Molecular Mass: 332.44052
Monoisotopic Mass: 332.22122616
SMILES and InChIs

SMILES:
c1(cn(c(c1)C#N)CC)CN1C[C@H](NC(=O)COC)[C@H](C1)CCC
Canonical SMILES:
CCC[C@H]1CN(C[C@@H]1NC(=O)COC)Cc1cc(n(c1)CC)C#N
InChI:
InChI=1S/C18H28N4O2/c1-4-6-15-11-21(12-17(15)20-18(23)13-24-3)9-14-7-16(8-19)22(5-2)10-14/h7,10,15,17H,4-6,9,11-13H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
InChIKey:
SONSFLOZTLIIJC-RDJZCZTQSA-N

Cite this record

CBID:340772 http://www.chembase.cn/molecule-340772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,4S)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
IUPAC Traditional name
N-[(3R,4S)-1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-4-propylpyrrolidin-3-yl]-2-methoxyacetamide
Synonyms
N-{(3R*,4S*)-1-[(5-cyano-1-ethyl-1H-pyrrol-3-yl)methyl]-4-propyl-3-pyrrolidinyl}-2-methoxyacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 13.516316  H Acceptors
H Donor LogD (pH = 5.5) -0.9140858 
LogD (pH = 7.4) 0.84528536  Log P 1.515512 
Molar Refractivity 94.6359 cm3 Polarizability 36.427452 Å3
Polar Surface Area 70.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.12  LOG S -2.85 
Polar Surface Area 70.29 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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