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

• ChemBase编号: 416907
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CC(C)C)C)c1c(C)cccc1
• Canonical SMILES: CC(CN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1C)C)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)15-24(6)19(26)13-22(18-10-8-7-9-17(18)3)14-20(27)25(21(22)28)12-11-23(4)5/h7-10,16H,11-15H2,1-6H3
• InChIKey: QIHNCPUBZLJYLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.588358
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8912597
• LogD (pH = 7.4): 0.8555965
• Log P: 2.0041146
• 摩尔折射率: 111.0351 cm^3
• 极化性: 43.001072 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.53
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6