2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 425570
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(C(C)C)C)c1c(Cl)cccc1
• Canonical SMILES: CC(N(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C21H27ClN2O3/c1-14(2)23(3)18(25)12-21(16-10-6-7-11-17(16)22)13-19(26)24(20(21)27)15-8-4-5-9-15/h6-7,10-11,14-15H,4-5,8-9,12-13H2,1-3H3
• InChIKey: IWUNTUZFRJWOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.530197
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9598749
• LogD (pH = 7.4): 2.959875
• Log P: 2.959875
• 摩尔折射率: 104.616 cm^3
• 极化性: 40.87173 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: 3.43
• LOG S: -4.91
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4