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1-cyclohexyl-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione

ChemBase ID: 321583
Molecular Formular: C27H34FN3O4
Molecular Mass: 483.5749632
Monoisotopic Mass: 483.2533348
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1CC(=O)N(CC1)C1CCCC1)c1c(F)cccc1
Canonical SMILES:
O=C(N1CCN(C(=O)C1)C1CCCC1)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
InChI:
InChI=1S/C27H34FN3O4/c28-22-13-7-6-12-21(22)27(17-24(33)31(26(27)35)20-10-2-1-3-11-20)16-23(32)29-14-15-30(25(34)18-29)19-8-4-5-9-19/h6-7,12-13,19-20H,1-5,8-11,14-18H2
InChIKey:
HBVQBYWIYNFNPN-UHFFFAOYSA-N

Cite this record

CBID:321583 http://www.chembase.cn/molecule-321583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
IUPAC Traditional name
1-cyclohexyl-3-[2-(4-cyclopentyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
Synonyms
1-cyclohexyl-3-[2-(4-cyclopentyl-3-oxo-1-piperazinyl)-2-oxoethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11170576 external link Add to cart
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 18.436827  H Acceptors
H Donor LogD (pH = 5.5) 2.4712877 
LogD (pH = 7.4) 2.4712877  Log P 2.4712877 
Molar Refractivity 127.6056 cm3 Polarizability 49.501503 Å3
Polar Surface Area 78.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.51  LOG S -5.25 
Polar Surface Area 78.0 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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