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

• ChemBase ID: 357149
• Molecular Formular: C26H35N3O6
• Molecular Mass: 485.5726
• Monoisotopic Mass: 485.25258586
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(=O)N(CC1)C1CCCCC1)c1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(=O)C1)C1CCCCC1)c1cccc(c1)OC
• InChI: InChI=1S/C26H35N3O6/c1-34-14-13-29-23(31)17-26(25(29)33,19-7-6-10-21(15-19)35-2)16-22(30)27-11-12-28(24(32)18-27)20-8-4-3-5-9-20/h6-7,10,15,20H,3-5,8-9,11-14,16-18H2,1-2H3
• InChIKey: GXIIOFPDVMHWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.527197
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.7692371
• LogD (pH = 7.4): 0.7692371
• Log P: 0.7692371
• Molar Refractivity: 128.4827 cm^3
• Polarizability: 50.10014 Å^3
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.09
• LOG S: -2.94
• Polar Surface Area: 96.46 Å^2
• Rotatable Bonds: 6