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

• ChemBase编号: 512988
• 分子式: C28H35FN4O3
• 平均质量: 494.6009032
• 单一同位素质量: 494.26931922
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2c(c(ccc2)C)C)CC1)c1c(F)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1cccc(c1C)C)c1ccccc1F)C
• InChI: InChI=1S/C28H35FN4O3/c1-20-8-7-11-24(21(20)2)31-13-15-32(16-14-31)25(34)18-28(22-9-5-6-10-23(22)29)19-26(35)33(27(28)36)17-12-30(3)4/h5-11H,12-19H2,1-4H3
• InChIKey: YTKLDDPUACDTIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1541746
• 摩尔折射率: 139.0971 cm^3
• 极化性: 52.59691 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
• Acid pKa: 18.501993
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25044802
• LogD (pH = 7.4): 2.0055501

Provided by Chembridge

• Log P: 3.13
• LOG S: -5.22
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0