3-{2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

• ChemBase编号: 483172
• 分子式: C24H26ClFN4O4
• 平均质量: 488.9390432
• 单一同位素质量: 488.16266123
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CCN(c2ncc(cc2)Cl)CC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cn1)Cl)c1ccccc1F
• InChI: InChI=1S/C24H26ClFN4O4/c1-34-13-12-30-22(32)15-24(23(30)33,18-4-2-3-5-19(18)26)14-21(31)29-10-8-28(9-11-29)20-7-6-17(25)16-27-20/h2-7,16H,8-15H2,1H3
• InChIKey: QHHVZDBIKWFDDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0103297
• LogD (pH = 7.4): 2.0421197
• Log P: 2.0425415
• 摩尔折射率: 125.0005 cm^3
• 极化性: 47.488262 Å^3
• 极化表面积: 83.05 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: 1.7
• LOG S: -5.28
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6