2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylpropyl)acetamide

• ChemBase编号: 334343
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(=O)N(C(=O)CC1(CC(=O)NCC(c1ccccc1)C)c1ccc(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)NCC(c2ccccc2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H32N2O4/c1-19(20-8-4-3-5-9-20)18-28-24(30)16-27(21-12-14-23(33-2)15-13-21)17-25(31)29(26(27)32)22-10-6-7-11-22/h3-5,8-9,12-15,19,22H,6-7,10-11,16-18H2,1-2H3,(H,28,30)
• InChIKey: LLQUHOVKFXQPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylpropyl)acetamide
• IUPAC传统名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylpropyl)acetamide
• 别名: 2-[1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.653462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5792072
• LogD (pH = 7.4): 3.5792072
• Log P: 3.5792072
• 摩尔折射率: 126.0495 cm^3
• 极化性: 49.25009 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.74
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7