N-(adamantan-2-yl)-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide

• ChemBase编号: 529264
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NC1C2CC3CC1CC(C2)C3
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NC1C2CC3CC1CC(C2)C3)c1ccccc1C
• InChI: InChI=1S/C26H34N2O4/c1-16-5-3-4-6-21(16)26(15-23(30)28(25(26)31)7-8-32-2)14-22(29)27-24-19-10-17-9-18(12-19)13-20(24)11-17/h3-6,17-20,24H,7-15H2,1-2H3,(H,27,29)
• InChIKey: DZYVFUAIUJVSPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-yl)-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• IUPAC传统名: N-(adamantan-2-yl)-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetamide
• 别名: N-2-adamantyl-2-[1-(2-methoxyethyl)-3-(2-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.635274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6463175
• LogD (pH = 7.4): 2.646318
• Log P: 2.646318
• 摩尔折射率: 120.8688 cm^3
• 极化性: 47.35673 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.41
• LOG S: -5.5
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6