2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]-N-ethylacetamide

• ChemBase编号: 338575
• 分子式: C24H37ClN4O3
• 平均质量: 465.02858
• 单一同位素质量: 464.25541874
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(CCN(CC)CC)CC)c1c(Cl)cccc1
• Canonical SMILES: CCN(C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl)CCN(CC)CC
• InChI: InChI=1S/C24H37ClN4O3/c1-6-27(7-2)14-15-28(8-3)21(30)17-24(19-11-9-10-12-20(19)25)18-22(31)29(23(24)32)16-13-26(4)5/h9-12H,6-8,13-18H2,1-5H3
• InChIKey: BFQPSHJYMKUXRQ-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-[2-(diethylamino)ethyl]-N-ethylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]-N-ethylacetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-[2-(diethylamino)ethyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.163308
• LogD (pH = 7.4): -0.8291972
• Log P: 1.9395031
• 摩尔折射率: 129.3194 cm^3
• 极化性: 50.163994 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.09
• LOG S: -1.58
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7