2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide

• ChemBase编号: 349909
• 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(Cc1ccc(cc1)C)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C26H29ClN2O3/c1-18-11-13-19(14-12-18)17-28(2)23(30)15-26(21-9-5-6-10-22(21)27)16-24(31)29(25(26)32)20-7-3-4-8-20/h5-6,9-14,20H,3-4,7-8,15-17H2,1-2H3
• InChIKey: AVUUHEISSNHMKU-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-[(4-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-(4-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.530195
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4243865
• LogD (pH = 7.4): 4.4243865
• Log P: 4.4243865
• 摩尔折射率: 125.1024 cm^3
• 极化性: 48.52438 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.25
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6