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

• ChemBase编号: 416746
• 分子式: C27H33FN4O3
• 平均质量: 480.5743232
• 单一同位素质量: 480.25366916
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CC(N(CC1)C)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(C(C1)c1ccccc1)C)c1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O3/c1-29(2)13-16-32-25(34)18-27(26(32)35,21-11-7-8-12-22(21)28)17-24(33)31-15-14-30(3)23(19-31)20-9-5-4-6-10-20/h4-12,23H,13-19H2,1-3H3
• InChIKey: ASDWXBVIYATZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4953902
• LogD (pH = 7.4): 0.69027
• Log P: 2.0204518
• 摩尔折射率: 132.799 cm^3
• 极化性: 51.287453 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: 3.52
• LOG S: -2.69
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6