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

• ChemBase ID: 404148
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(=O)N(CC1)C1CCCCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)CC1(CC(=O)N(C1=O)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-30-25(33)18-29(28(30)36,23-14-12-22(13-15-23)21-8-4-2-5-9-21)19-26(34)31-16-17-32(27(35)20-31)24-10-6-3-7-11-24/h2,4-5,8-9,12-15,24H,3,6-7,10-11,16-20H2,1H3
• InChIKey: KOOCVRHFXVCZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-[2-(4-cyclohexyl-3-oxopiperazin-1-yl)-2-oxoethyl]-1-methyl-3-(4-phenylphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-(4-biphenylyl)-3-[2-(4-cyclohexyl-3-oxo-1-piperazinyl)-2-oxoethyl]-1-methyl-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.572618
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6211092
• LogD (pH = 7.4): 2.6211092
• Log P: 2.6211092
• Molar Refractivity: 136.1122 cm^3
• Polarizability: 54.084515 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: 4.87
• LOG S: -5.28
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 5