1-ethyl-4-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

• ChemBase编号: 346807
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(c2c(F)cccc2)CC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-2-20-9-10-22(18(25)17(20)24)12-16(23)21-8-7-13(11-21)14-5-3-4-6-15(14)19/h3-6,13H,2,7-12H2,1H3
• InChIKey: FAMLNQMQULRAEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}piperazine-2,3-dione
• 别名: 1-ethyl-4-{2-[3-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl}piperazine-2,3-dione

理论计算性质

JChem

• Acid pKa: 18.452353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3680195
• LogD (pH = 7.4): 0.3680195
• Log P: 0.3680195
• 摩尔折射率: 90.4736 cm^3
• 极化性: 34.33578 Å^3
• 极化表面积: 60.93 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: 0.12
• LOG S: -3.15
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4