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

• ChemBase编号: 315634
• 分子式: C23H31ClN4O5
• 平均质量: 478.96904
• 单一同位素质量: 478.19829779
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(C(=O)OCC)CC1)c1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl
• InChI: InChI=1S/C23H31ClN4O5/c1-4-33-22(32)27-12-10-26(11-13-27)19(29)15-23(17-7-5-6-8-18(17)24)16-20(30)28(21(23)31)14-9-25(2)3/h5-8H,4,9-16H2,1-3H3
• InChIKey: VCGNMHZXTATINA-UHFFFAOYSA-N

名称和登记号

名称

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

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): -1.9948266
• LogD (pH = 7.4): -0.2479704
• Log P: 0.9005477
• 摩尔折射率: 123.748 cm^3
• 极化性: 48.054974 Å^3
• 极化表面积: 90.47 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: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.44
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 5