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

• ChemBase编号: 428934
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(c1c(C)cccc1)CC(=O)NC12CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)NC12CC3CC(C1)CC(C2)(C3)O)c1ccccc1C
• InChI: InChI=1S/C26H34N2O5/c1-17-5-3-4-6-20(17)26(15-22(30)28(23(26)31)7-8-33-2)14-21(29)27-24-10-18-9-19(11-24)13-25(32,12-18)16-24/h3-6,18-19,32H,7-16H2,1-2H3,(H,27,29)
• InChIKey: ZHTDXLBIEADLQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.634788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1739202
• LogD (pH = 7.4): 1.1739204
• Log P: 1.1739205
• 摩尔折射率: 122.6739 cm^3
• 极化性: 47.99601 Å^3
• 极化表面积: 95.94 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: 5
• 质子供体: 2
• Log P: 2.19
• LOG S: -5.1
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6