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

• ChemBase编号: 447353
• 分子式: C27H33FN4O4
• 平均质量: 496.5737232
• 单一同位素质量: 496.24858378
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2c(OC)cccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CCN(C)C)c1cccc(c1)F
• InChI: InChI=1S/C27H33FN4O4/c1-29(2)11-16-32-25(34)19-27(26(32)35,20-7-6-8-21(28)17-20)18-24(33)31-14-12-30(13-15-31)22-9-4-5-10-23(22)36-3/h4-10,17H,11-16,18-19H2,1-3H3
• InChIKey: SSXMMBOALUOXDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.593597
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9259432
• LogD (pH = 7.4): 0.82113945
• Log P: 1.9696604
• 摩尔折射率: 135.4779 cm^3
• 极化性: 51.609837 Å^3
• 极化表面积: 73.4 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: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -4.17
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6