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3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione

ChemBase ID: 370264
Molecular Formular: C22H28N2O4
Molecular Mass: 384.46872
Monoisotopic Mass: 384.20490739
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)CCCOC)(CC(=O)N1C2CC(C1)CC2)c1ccccc1
Canonical SMILES:
COCCCN1C(=O)CC(C1=O)(CC(=O)N1CC2CC1CC2)c1ccccc1
InChI:
InChI=1S/C22H28N2O4/c1-28-11-5-10-23-19(25)13-22(21(23)27,17-6-3-2-4-7-17)14-20(26)24-15-16-8-9-18(24)12-16/h2-4,6-7,16,18H,5,8-15H2,1H3
InChIKey:
YZYSMQFUUQQECP-UHFFFAOYSA-N

Cite this record

CBID:370264 http://www.chembase.cn/molecule-370264.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
IUPAC Traditional name
3-(2-{2-azabicyclo[2.2.1]heptan-2-yl}-2-oxoethyl)-1-(3-methoxypropyl)-3-phenylpyrrolidine-2,5-dione
Synonyms
3-[2-(2-azabicyclo[2.2.1]hept-2-yl)-2-oxoethyl]-1-(3-methoxypropyl)-3-phenyl-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.607101  H Acceptors
H Donor LogD (pH = 5.5) 1.0423026 
LogD (pH = 7.4) 1.0423028  Log P 1.0423028 
Molar Refractivity 104.6917 cm3 Polarizability 40.80416 Å3
Polar Surface Area 66.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.48  LOG S -3.79 
Polar Surface Area 66.92 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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