ethyl 4-(2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)piperazine-1-carboxylate

• ChemBase编号: 537154
• 分子式: C24H34N4O6
• 平均质量: 474.54996
• 单一同位素质量: 474.24783483
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(C(=O)OCC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)OC
• InChI: InChI=1S/C24H34N4O6/c1-5-34-23(32)27-12-10-26(11-13-27)20(29)16-24(18-7-6-8-19(15-18)33-4)17-21(30)28(22(24)31)14-9-25(2)3/h6-8,15H,5,9-14,16-17H2,1-4H3
• InChIKey: ZQLCZNMPVORWAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(2-{1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl}acetyl)piperazine-1-carboxylate
• 别名: ethyl 4-{[1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.593876
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7565424
• LogD (pH = 7.4): -1.0096864
• Log P: 0.13883173
• 摩尔折射率: 125.4064 cm^3
• 极化性: 48.68079 Å^3
• 极化表面积: 99.7 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: 7
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.96
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 5