3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

• ChemBase编号: 428490
• 分子式: C22H31ClN4O4
• 平均质量: 450.95894
• 单一同位素质量: 450.20338317
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(CC1)CCO)c1c(Cl)cccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1Cl
• InChI: InChI=1S/C22H31ClN4O4/c1-24(2)7-12-27-20(30)16-22(21(27)31,17-5-3-4-6-18(17)23)15-19(29)26-10-8-25(9-11-26)13-14-28/h3-6,28H,7-16H2,1-2H3
• InChIKey: UFUIWLSHMQJRKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• IUPAC传统名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
• 别名: 3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.592616
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2839265
• LogD (pH = 7.4): -1.2560091
• Log P: 0.007452241
• 摩尔折射率: 119.3969 cm^3
• 极化性: 46.4135 Å^3
• 极化表面积: 84.4 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: 1
• Log P: 1.72
• LOG S: -1.38
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 7