2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 333335
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1ccncc1)CC)c1c(C)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1C)Cc1ccncc1
• InChI: InChI=1S/C26H31N3O3/c1-3-28(18-20-12-14-27-15-13-20)23(30)16-26(22-11-7-4-8-19(22)2)17-24(31)29(25(26)32)21-9-5-6-10-21/h4,7-8,11-15,21H,3,5-6,9-10,16-18H2,1-2H3
• InChIKey: AIGDPOWUBMKAHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.569586
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8498735
• LogD (pH = 7.4): 2.9578578
• Log P: 2.9594774
• 摩尔折射率: 122.8893 cm^3
• 极化性: 47.596188 Å^3
• 极化表面积: 70.58 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: 0
• Log P: 3.08
• LOG S: -5.68
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 6