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

• ChemBase编号: 322939
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N1CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N2CCCC2)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C21H25FN2O3/c22-16-7-5-6-15(12-16)21(13-18(25)23-10-3-4-11-23)14-19(26)24(20(21)27)17-8-1-2-9-17/h5-7,12,17H,1-4,8-11,13-14H2
• InChIKey: UCCGENINVPLIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574833
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1309466
• LogD (pH = 7.4): 2.1309466
• Log P: 2.1309466
• 摩尔折射率: 98.4012 cm^3
• 极化性: 37.955963 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.97
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4