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

• ChemBase编号: 740490
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCN(CC1)c1ccccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O3/c28-23-13-7-6-12-22(23)27(19-25(33)31(26(27)34)21-10-4-5-11-21)18-24(32)30-16-14-29(15-17-30)20-8-2-1-3-9-20/h1-3,6-9,12-13,21H,4-5,10-11,14-19H2
• InChIKey: JWTYUMMERNITIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.48331
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4597423
• LogD (pH = 7.4): 3.463343
• Log P: 3.4633892
• 摩尔折射率: 127.4088 cm^3
• 极化性: 48.660152 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -6.17
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5