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(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
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ChemBase ID:
470340
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Molecular Formular:
C19H21FN4O3
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Molecular Mass:
372.3934432
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Monoisotopic Mass:
372.15976877
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SMILES and InChIs
SMILES:
[C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1CC(n2nccc2)C1
Canonical SMILES:
OC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1ccccc1F)C(=O)N1CC(C1)n1cccn1
InChI:
InChI=1S/C19H21FN4O3/c1-22-16(19(26)27)9-14(17(22)13-5-2-3-6-15(13)20)18(25)23-10-12(11-23)24-8-4-7-21-24/h2-8,12,14,16-17H,9-11H2,1H3,(H,26,27)/t14-,16-,17-/m0/s1
InChIKey:
PWIIDCBVTNHQOL-XIRDDKMYSA-N
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Cite this record
CBID:470340 http://www.chembase.cn/molecule-470340.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[3-(1H-pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[3-(pyrazol-1-yl)azetidine-1-carbonyl]pyrrolidine-2-carboxylic acid
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Synonyms
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(2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[3-(1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}pyrrolidine-2-carboxylic acid
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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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1.1891171
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.3795475
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LogD (pH = 7.4)
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-1.3878323
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Log P
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-1.3796738
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Molar Refractivity
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106.2533 cm3
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Polarizability
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36.674053 Å3
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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0.71
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LOG S
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-4.59
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Polar Surface Area
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78.67 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent