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2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

ChemBase ID: 322445
Molecular Formular: C27H33N3O4
Molecular Mass: 463.56862
Monoisotopic Mass: 463.24710655
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

Cite this record

CBID:322445 http://www.chembase.cn/molecule-322445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
IUPAC Traditional name
2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
Synonyms
2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.557655  H Acceptors
H Donor LogD (pH = 5.5) 2.4741085 
LogD (pH = 7.4) 2.544885  Log P 2.545887 
Molar Refractivity 129.2548 cm3 Polarizability 50.136005 Å3
Polar Surface Area 79.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.38  LOG S -3.61 
Polar Surface Area 79.81 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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