N-(adamantan-1-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 347204
• 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)C)(CC(=O)N(CC12CC3CC(C2)CC(C1)C3)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N(CC23CC4CC(C3)CC(C2)C4)C)CC(=O)N(C1=O)C
• InChI: InChI=1S/C26H34N2O4/c1-27(16-25-11-17-8-18(12-25)10-19(9-17)13-25)22(29)14-26(15-23(30)28(2)24(26)31)20-4-6-21(32-3)7-5-20/h4-7,17-19H,8-16H2,1-3H3
• InChIKey: VMBRNELKGOFNQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-(adamantan-1-ylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]-N-methylacetamide
• 别名: N-(1-adamantylmethyl)-2-[3-(4-methoxyphenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.637423
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4959636
• LogD (pH = 7.4): 2.4959638
• Log P: 2.4959638
• 摩尔折射率: 120.8783 cm^3
• 极化性: 47.416 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.44
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5