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

• ChemBase编号: 400084
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(CC1)CCOC)c1c(C)cccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1ccccc1C
• InChI: InChI=1S/C24H36N4O4/c1-19-7-5-6-8-20(19)24(18-22(30)28(23(24)31)14-9-25(2)3)17-21(29)27-12-10-26(11-13-27)15-16-32-4/h5-8H,9-18H2,1-4H3
• InChIKey: PWSIZQNYJVHIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.588352
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.7900412
• LogD (pH = 7.4): -0.71857697
• Log P: 0.5599555
• 摩尔折射率: 124.3845 cm^3
• 极化性: 48.18464 Å^3
• 极化表面积: 73.4 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -0.61
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7