1-[2-(dimethylamino)ethyl]-3-[2-(4-methyl-3-phenylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione

• ChemBase编号: 382320
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(N(CC1)C)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(C1)c1ccccc1)C)c1ccccc1C)C
• InChI: InChI=1S/C28H36N4O3/c1-21-10-8-9-13-23(21)28(19-26(34)32(27(28)35)17-14-29(2)3)18-25(33)31-16-15-30(4)24(20-31)22-11-6-5-7-12-22/h5-13,24H,14-20H2,1-4H3
• InChIKey: PPTPUWMPXIDQGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.588352
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1246707
• LogD (pH = 7.4): 1.0609895
• Log P: 2.3911712
• 摩尔折射率: 137.6238 cm^3
• 极化性: 53.39165 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.47
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6