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

• ChemBase编号: 395197
• 分子式: C24H30FN3O4
• 平均质量: 443.5111032
• 单一同位素质量: 443.22203468
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1C(C(=O)NCC1)CC)c1c(F)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
• InChI: InChI=1S/C24H30FN3O4/c1-2-19-22(31)26-12-13-27(19)20(29)14-24(17-10-6-7-11-18(17)25)15-21(30)28(23(24)32)16-8-4-3-5-9-16/h6-7,10-11,16,19H,2-5,8-9,12-15H2,1H3,(H,26,31)
• InChIKey: MBMVTFRNCYYCQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclohexyl-3-[2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 1-cyclohexyl-3-[2-(2-ethyl-3-oxo-1-piperazinyl)-2-oxoethyl]-3-(2-fluorophenyl)-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 13.1841755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9841963
• LogD (pH = 7.4): 1.9841957
• Log P: 1.9841964
• 摩尔折射率: 115.3136 cm^3
• 极化性: 44.721996 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.74
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 4