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

• ChemBase编号: 413803
• 分子式: C26H32FN3O4
• 平均质量: 469.5483832
• 单一同位素质量: 469.23768474
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(=O)N(CC1)C1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCN(C(=O)C2)C2CCCC2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C26H32FN3O4/c27-19-7-5-6-18(14-19)26(16-23(32)30(25(26)34)21-10-3-4-11-21)15-22(31)28-12-13-29(24(33)17-28)20-8-1-2-9-20/h5-7,14,20-21H,1-4,8-13,15-17H2
• InChIKey: DPMRBENOVNQSAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.51813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.026719
• LogD (pH = 7.4): 2.026719
• Log P: 2.026719
• 摩尔折射率: 123.0046 cm^3
• 极化性: 47.66949 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: 3.95
• LOG S: -5.18
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 5