2-[1-cyclohexyl-3-(2-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(2-hydroxyethyl)acetamide

• ChemBase编号: 414869
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N(CCO)CC)c1c(F)cccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F)CC
• InChI: InChI=1S/C22H29FN2O4/c1-2-24(12-13-26)19(27)14-22(17-10-6-7-11-18(17)23)15-20(28)25(21(22)29)16-8-4-3-5-9-16/h6-7,10-11,16,26H,2-5,8-9,12-15H2,1H3
• InChIKey: VJHXALRZOOXTKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8364238
• LogD (pH = 7.4): 1.8364239
• Log P: 1.8364239
• 摩尔折射率: 106.5021 cm^3
• 极化性: 41.160698 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.62
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6