1-cyclopentyl-3-(3-fluorophenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrrolidine-2,5-dione

• ChemBase编号: 332771
• 分子式: C22H28FN3O3
• 平均质量: 401.4744232
• 单一同位素质量: 401.21146999
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(CC1)C)c1cc(F)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H28FN3O3/c1-24-9-11-25(12-10-24)19(27)14-22(16-5-4-6-17(23)13-16)15-20(28)26(21(22)29)18-7-2-3-8-18/h4-6,13,18H,2-3,7-12,14-15H2,1H3
• InChIKey: FCICQEMGYWXFCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.007263862
• LogD (pH = 7.4): 1.4094486
• Log P: 1.5722688
• 摩尔折射率: 106.9103 cm^3
• 极化性: 41.31847 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4