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

• ChemBase编号: 414748
• 分子式: C26H29ClN2O3
• 平均质量: 452.97306
• 单一同位素质量: 452.18667048
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCc1ccccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C26H29ClN2O3/c1-28(16-15-19-9-3-2-4-10-19)23(30)17-26(21-13-7-8-14-22(21)27)18-24(31)29(25(26)32)20-11-5-6-12-20/h2-4,7-10,13-14,20H,5-6,11-12,15-18H2,1H3
• InChIKey: QLOHWIVEQIVRCG-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-(2-phenylethyl)acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.530203
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.1996264
• LogD (pH = 7.4): 4.1996264
• Log P: 4.1996264
• 摩尔折射率: 124.8162 cm^3
• 极化性: 48.60304 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.47
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7