N-cyclohexyl-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 370985
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(C1CCCCC1)C)c1c(F)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)C1CCCCC1
• InChI: InChI=1S/C25H33FN2O3/c1-27(18-10-4-2-5-11-18)22(29)16-25(20-14-8-9-15-21(20)26)17-23(30)28(24(25)31)19-12-6-3-7-13-19/h8-9,14-15,18-19H,2-7,10-13,16-17H2,1H3
• InChIKey: GMDLODCFQGXZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-cyclohexyl-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-cyclohexyl-2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9689882
• LogD (pH = 7.4): 3.9689884
• Log P: 3.9689884
• 摩尔折射率: 116.4754 cm^3
• 极化性: 45.293842 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -6.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5