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

• ChemBase编号: 364589
• 分子式: C25H31FN2O4
• 平均质量: 442.5230432
• 单一同位素质量: 442.2267857
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CC(C(=O)CC)CCC1)c1c(F)cccc1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1F
• InChI: InChI=1S/C25H31FN2O4/c1-2-21(29)17-8-7-13-27(16-17)22(30)14-25(19-11-5-6-12-20(19)26)15-23(31)28(24(25)32)18-9-3-4-10-18/h5-6,11-12,17-18H,2-4,7-10,13-16H2,1H3
• InChIKey: DCQRWPGTKYFEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
• 别名: 1-cyclopentyl-3-(2-fluorophenyl)-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 18.453535
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9843285
• LogD (pH = 7.4): 2.9843287
• Log P: 2.9843287
• 摩尔折射率: 117.2661 cm^3
• 极化性: 45.400158 Å^3
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.23
• 极化表面积: 74.76 Å^2
• 可自由旋转的化学键: 5