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(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
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ChemBase ID:
370936
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Molecular Formular:
C21H26N4O4
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Molecular Mass:
398.45554
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Monoisotopic Mass:
398.19540533
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SMILES and InChIs
SMILES:
N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1ncncc1)(C(=O)O)CC)C
Canonical SMILES:
CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1ccncn1)C(=O)O
InChI:
InChI=1S/C21H26N4O4/c1-4-21(20(27)28)11-17(19(26)23-12-15-9-10-22-13-24-15)18(25(21)2)14-5-7-16(29-3)8-6-14/h5-10,13,17-18H,4,11-12H2,1-3H3,(H,23,26)(H,27,28)/t17-,18-,21-/m0/s1
InChIKey:
YHXAJFWTPUMJID-WFXMLNOXSA-N
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Cite this record
CBID:370936 http://www.chembase.cn/molecule-370936.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(pyrimidin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
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Synonyms
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(2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[(pyrimidin-4-ylmethyl)amino]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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0.5461934
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-1.1852646
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LogD (pH = 7.4)
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-1.1860657
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Log P
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-1.185253
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Molar Refractivity
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106.9018 cm3
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Polarizability
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41.60448 Å3
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Polar Surface Area
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104.65 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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2
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Log P
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0.45
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LOG S
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-4.56
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Polar Surface Area
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104.65 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent