2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase编号: 442036
• 分子式: C25H30ClN3O3
• 平均质量: 455.977
• 单一同位素质量: 455.19756952
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CCc1ccccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccc1)C)c1ccccc1Cl)C
• InChI: InChI=1S/C25H30ClN3O3/c1-27(2)15-16-29-23(31)18-25(24(29)32,20-11-7-8-12-21(20)26)17-22(30)28(3)14-13-19-9-5-4-6-10-19/h4-12H,13-18H2,1-3H3
• InChIKey: UPOLRYGUJKGKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.548927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.03180516
• LogD (pH = 7.4): 1.7150509
• Log P: 2.863569
• 摩尔折射率: 126.4221 cm^3
• 极化性: 49.01704 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.12
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8