3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione

• ChemBase ID: 568985
• Molecular Formular: C25H28ClN5O3
• Molecular Mass: 481.97452
• Monoisotopic Mass: 481.18806746
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(c2ncccn2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H28ClN5O3/c26-20-9-4-3-8-19(20)25(17-22(33)31(23(25)34)18-6-1-2-7-18)16-21(32)29-12-14-30(15-13-29)24-27-10-5-11-28-24/h3-5,8-11,18H,1-2,6-7,12-17H2
• InChIKey: HZKWQTCBSNKIMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}pyrrolidine-2,5-dione
• Synonyms: 3-(2-chlorophenyl)-1-cyclopentyl-3-{2-oxo-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethyl}-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.530195
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.677888
• LogD (pH = 7.4): 2.6799808
• Log P: 2.6800075
• Molar Refractivity: 128.6075 cm^3
• Polarizability: 49.11838 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.9
• LOG S: -5.84
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5