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

• ChemBase编号: 413035
• 分子式: C24H29ClN4O3
• 平均质量: 456.96506
• 单一同位素质量: 456.19281849
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CCc1ncccc1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(CCc1ccccn1)C)c1ccccc1Cl)C
• InChI: InChI=1S/C24H29ClN4O3/c1-27(2)14-15-29-22(31)17-24(23(29)32,19-9-4-5-10-20(19)25)16-21(30)28(3)13-11-18-8-6-7-12-26-18/h4-10,12H,11,13-17H2,1-3H3
• InChIKey: WJJMZQGOMWKPKS-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-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.548927
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2636275
• LogD (pH = 7.4): 0.52661747
• Log P: 1.67572
• 摩尔折射率: 123.6874 cm^3
• 极化性: 48.13097 Å^3
• 极化表面积: 73.82 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: 2.33
• LOG S: -3.51
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8