1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

• ChemBase编号: 350633
• 分子式: C27H28FN3O4
• 平均质量: 477.5273232
• 单一同位素质量: 477.20638461
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)N(CC1)c1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(C(=O)C2)c2ccccc2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C27H28FN3O4/c28-20-8-6-7-19(15-20)27(17-24(33)31(26(27)35)22-11-4-5-12-22)16-23(32)29-13-14-30(25(34)18-29)21-9-2-1-3-10-21/h1-3,6-10,15,22H,4-5,11-14,16-18H2
• InChIKey: UQVQLKZXIIRFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(3-fluorophenyl)-3-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 15.3026495
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3299756
• LogD (pH = 7.4): 2.3299756
• Log P: 2.3299756
• 摩尔折射率: 126.369 cm^3
• 极化性: 48.747093 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.83
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5