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2-[1'-(2-ethylpyrimidine-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
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ChemBase ID:
460196
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Molecular Formular:
C20H21N5O3
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Molecular Mass:
379.41244
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Monoisotopic Mass:
379.16443956
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SMILES and InChIs
SMILES:
C12(C(=O)N(c3c1cccc3)CC(=O)N)CN(C(=O)c1cnc(nc1)CC)CC2
Canonical SMILES:
CCc1ncc(cn1)C(=O)N1CCC2(C1)c1ccccc1N(C2=O)CC(=O)N
InChI:
InChI=1S/C20H21N5O3/c1-2-17-22-9-13(10-23-17)18(27)24-8-7-20(12-24)14-5-3-4-6-15(14)25(19(20)28)11-16(21)26/h3-6,9-10H,2,7-8,11-12H2,1H3,(H2,21,26)
InChIKey:
HRIIUZLQYNAGPF-UHFFFAOYSA-N
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Cite this record
CBID:460196 http://www.chembase.cn/molecule-460196.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[1'-(2-ethylpyrimidine-5-carbonyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
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IUPAC Traditional name
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2-[1'-(2-ethylpyrimidine-5-carbonyl)-2-oxospiro[indole-3,3'-pyrrolidine]-1-yl]acetamide
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Synonyms
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2-[1'-[(2-ethyl-5-pyrimidinyl)carbonyl]-2-oxospiro[indole-3,3'-pyrrolidin]-1(2H)-yl]acetamide
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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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15.254448
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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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0.0781405
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LogD (pH = 7.4)
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0.078152604
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Log P
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0.07815276
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Molar Refractivity
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102.3103 cm3
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Polarizability
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38.459763 Å3
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Polar Surface Area
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109.49 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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-0.66
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LOG S
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-2.71
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Polar Surface Area
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109.49 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