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2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
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ChemBase ID:
322445
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Molecular Formular:
C27H33N3O4
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Molecular Mass:
463.56862
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Monoisotopic Mass:
463.24710655
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SMILES and InChIs
SMILES:
N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CCC)c1c(C)cccc1)Cc1cnccc1
Canonical SMILES:
CCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)CC1CCCO1
InChI:
InChI=1S/C27H33N3O4/c1-3-13-29(19-22-10-7-14-34-22)24(31)15-27(23-11-5-4-8-20(23)2)16-25(32)30(26(27)33)18-21-9-6-12-28-17-21/h4-6,8-9,11-12,17,22H,3,7,10,13-16,18-19H2,1-2H3
InChIKey:
NJUGPABRCPCLTJ-UHFFFAOYSA-N
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Cite this record
CBID:322445 http://www.chembase.cn/molecule-322445.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
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IUPAC Traditional name
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2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
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Synonyms
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2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)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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18.557655
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.4741085
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LogD (pH = 7.4)
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2.544885
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Log P
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2.545887
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Molar Refractivity
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129.2548 cm3
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Polarizability
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50.136005 Å3
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Polar Surface Area
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79.81 Å2
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Rotatable Bonds
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9
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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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0
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Log P
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3.38
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LOG S
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-3.61
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Polar Surface Area
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79.81 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