2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(2-methylpropyl)acetamide

• ChemBase编号: 355635
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC(C)C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1(CC(=O)N(CC(C)C)C)CC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C22H33N3O4/c1-16(2)15-24(5)19(26)13-22(17-8-7-9-18(12-17)29-6)14-20(27)25(21(22)28)11-10-23(3)4/h7-9,12,16H,10-11,13-15H2,1-6H3
• InChIKey: VJQLVCGRNCEDEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}-N-methyl-N-(2-methylpropyl)acetamide
• 别名: 2-[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-isobutyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.593882
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5623523
• LogD (pH = 7.4): 0.18450382
• Log P: 1.3330219
• 摩尔折射率: 112.4571 cm^3
• 极化性: 43.76213 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.0
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6