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N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-fluoropyridine-3-carboxamide
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ChemBase ID:
470522
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Molecular Formular:
C16H23FN4O2
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Molecular Mass:
322.3778232
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Monoisotopic Mass:
322.18050422
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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
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Cite this record
CBID:470522 http://www.chembase.cn/molecule-470522.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-fluoropyridine-3-carboxamide
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IUPAC Traditional name
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N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-5-fluoropyridine-3-carboxamide
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Synonyms
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N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-5-fluoronicotinamide (non-preferred name)
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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13.33514
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.3203688
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LogD (pH = 7.4)
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-0.110798374
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Log P
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-0.016596904
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Molar Refractivity
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85.621 cm3
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Polarizability
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32.40718 Å3
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Polar Surface Area
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65.54 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.23
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LOG S
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-3.06
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Polar Surface Area
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65.54 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent