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6-amino-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-3-carboxamide
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ChemBase ID:
470593
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Molecular Formular:
C14H20N4O3S
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Molecular Mass:
324.3986
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Monoisotopic Mass:
324.12561152
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SMILES and InChIs
SMILES:
S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)c1cnc(cc1)N)C1CC1)C
Canonical SMILES:
Nc1ccc(cn1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
InChI:
InChI=1S/C14H20N4O3S/c1-22(20,21)18-7-11(9-2-3-9)12(8-18)17-14(19)10-4-5-13(15)16-6-10/h4-6,9,11-12H,2-3,7-8H2,1H3,(H2,15,16)(H,17,19)/t11-,12+/m1/s1
InChIKey:
LCLFXJAQWLUJSA-NEPJUHHUSA-N
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Cite this record
CBID:470593 http://www.chembase.cn/molecule-470593.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-amino-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-3-carboxamide
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IUPAC Traditional name
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6-amino-N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]pyridine-3-carboxamide
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Synonyms
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6-amino-N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]nicotinamide
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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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14.744062
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-1.1570597
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LogD (pH = 7.4)
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-0.97162783
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Log P
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-0.96861374
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Molar Refractivity
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83.1118 cm3
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Polarizability
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32.074593 Å3
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Polar Surface Area
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105.39 Å2
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Rotatable Bonds
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3
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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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2
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Log P
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0.86
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LOG S
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-2.3
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Polar Surface Area
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105.39 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent