ethyl 4-{2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 663572
• 分子式: C20H24FN3O5
• 平均质量: 405.4200632
• 单一同位素质量: 405.1699991
• SMILES: C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CCN(C(=O)OCC)CC1)c1cc(F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)C)c1cccc(c1)F
• InChI: InChI=1S/C20H24FN3O5/c1-3-29-19(28)24-9-7-23(8-10-24)17(26)13-20(12-16(25)22(2)18(20)27)14-5-4-6-15(21)11-14/h4-6,11H,3,7-10,12-13H2,1-2H3
• InChIKey: WEDGYKPRQTVIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[3-(3-fluorophenyl)-1-methyl-2,5-dioxopyrrolidin-3-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[3-(3-fluorophenyl)-1-methyl-2,5-dioxo-3-pyrrolidinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 18.634193
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.42056036
• LogD (pH = 7.4): 0.42056042
• Log P: 0.42056042
• 摩尔折射率: 101.1405 cm^3
• 极化性: 38.86204 Å^3
• 极化表面积: 87.23 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -4.41
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 3