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

• ChemBase编号: 390317
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(C(=O)C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(CC2)C(=O)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C23H28FN3O4/c1-16(28)25-9-11-26(12-10-25)20(29)14-23(17-5-4-6-18(24)13-17)15-21(30)27(22(23)31)19-7-2-3-8-19/h4-6,13,19H,2-3,7-12,14-15H2,1H3
• InChIKey: QIWOBIBUQIZTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• IUPAC传统名: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)pyrrolidine-2,5-dione
• 别名: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-1-cyclopentyl-3-(3-fluorophenyl)-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): 0.7991631
• LogD (pH = 7.4): 0.7991632
• Log P: 0.7991632
• 摩尔折射率: 111.1815 cm^3
• 极化性: 42.891994 Å^3
• 极化表面积: 78.0 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: 1.68
• LOG S: -3.48
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 4