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1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
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ChemBase ID:
321066
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Molecular Formular:
C28H37N3O4
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Molecular Mass:
479.61108
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Monoisotopic Mass:
479.27840668
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SMILES and InChIs
SMILES:
C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCC(C(=O)N2CCCC2)CC1)c1c(C)cccc1
Canonical SMILES:
O=C(N1CCC(CC1)C(=O)N1CCCC1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C
InChI:
InChI=1S/C28H37N3O4/c1-20-8-2-5-11-23(20)28(19-25(33)31(27(28)35)22-9-3-4-10-22)18-24(32)29-16-12-21(13-17-29)26(34)30-14-6-7-15-30/h2,5,8,11,21-22H,3-4,6-7,9-10,12-19H2,1H3
InChIKey:
ZLOAKZOOJKEXLK-UHFFFAOYSA-N
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Cite this record
CBID:321066 http://www.chembase.cn/molecule-321066.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
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IUPAC Traditional name
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1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
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Synonyms
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1-cyclopentyl-3-(2-methylphenyl)-3-{2-oxo-2-[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione
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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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18.569592
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H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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2.2151859
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LogD (pH = 7.4)
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2.2151864
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Log P
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2.2151864
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Molar Refractivity
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133.2235 cm3
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Polarizability
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51.561 Å3
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Polar Surface Area
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78.0 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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0
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Log P
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1.3
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LOG S
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-4.89
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Polar Surface Area
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78.0 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