3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 318793
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1CCN(C(=O)C)CC1)c1ccc(cc1)c1ccccc1)C1CC1
• Canonical SMILES: O=C1CC(C(=O)N1C1CC1)(CC(=O)N1CCN(CC1)C(=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H29N3O4/c1-19(31)28-13-15-29(16-14-28)24(32)17-27(18-25(33)30(26(27)34)23-11-12-23)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,23H,11-18H2,1H3
• InChIKey: JZKQBDRIQCTPFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-3-(4-biphenylyl)-1-cyclopropyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.578104
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4145492
• LogD (pH = 7.4): 1.4145492
• Log P: 1.4145492
• Molar Refractivity: 126.8993 cm^3
• Polarizability: 50.40059 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -4.1
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5