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N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-fluoropyridine-3-carboxamide

ChemBase ID: 470522
Molecular Formular: C16H23FN4O2
Molecular Mass: 322.3778232
Monoisotopic Mass: 322.18050422
SMILES and InChIs

SMILES:
[C@@H]1(N(C[C@H](NC(=O)c2cc(F)cnc2)C1)C)C(=O)N(CC)CC
Canonical SMILES:
CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cncc(c1)F)CC
InChI:
InChI=1S/C16H23FN4O2/c1-4-21(5-2)16(23)14-7-13(10-20(14)3)19-15(22)11-6-12(17)9-18-8-11/h6,8-9,13-14H,4-5,7,10H2,1-3H3,(H,19,22)/t13-,14+/m1/s1
InChIKey:
ULNKVVJJGZUSLZ-KGLIPLIRSA-N

Cite this record

CBID:470522 http://www.chembase.cn/molecule-470522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-fluoropyridine-3-carboxamide
IUPAC Traditional name
N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-fluoropyridine-3-carboxamide
Synonyms
N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-5-fluoronicotinamide (non-preferred name)

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 13.33514  H Acceptors
H Donor LogD (pH = 5.5) -1.3203688 
LogD (pH = 7.4) -0.110798374  Log P -0.016596904 
Molar Refractivity 85.621 cm3 Polarizability 32.40718 Å3
Polar Surface Area 65.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.23  LOG S -3.06 
Polar Surface Area 65.54 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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