N-cyclohexyl-2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 590485
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: C1(C(=O)N(C(=O)C1)C1CC1)(CC(=O)N(C1CCCCC1)CC#C)c1c(C)cccc1
• Canonical SMILES: C#CCN(C(=O)CC1(CC(=O)N(C1=O)C1CC1)c1ccccc1C)C1CCCCC1
• InChI: InChI=1S/C25H30N2O3/c1-3-15-26(19-10-5-4-6-11-19)22(28)16-25(21-12-8-7-9-18(21)2)17-23(29)27(24(25)30)20-13-14-20/h1,7-9,12,19-20H,4-6,10-11,13-17H2,2H3
• InChIKey: YMEQZZDWSZXNAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclohexyl-2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(prop-2-yn-1-yl)acetamide
• 别名: N-cyclohexyl-2-[1-cyclopropyl-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 18.569551
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2340848
• LogD (pH = 7.4): 3.234085
• Log P: 3.234085
• 摩尔折射率: 115.0774 cm^3
• 极化性: 44.445656 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: 3.84
• LOG S: -5.19
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7