ethyl 1-{2-[3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-dioxopyrrolidin-3-yl]acetyl}piperidine-3-carboxylate

• ChemBase编号: 849639
• 分子式: C23H29FN2O6
• 平均质量: 448.4845632
• 单一同位素质量: 448.20096488
• SMILES: C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(C(=O)OCC)CCC1)c1c(F)cccc1
• Canonical SMILES: COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)C(=O)OCC)c1ccccc1F
• InChI: InChI=1S/C23H29FN2O6/c1-3-32-21(29)16-7-6-10-25(15-16)19(27)13-23(17-8-4-5-9-18(17)24)14-20(28)26(22(23)30)11-12-31-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
• InChIKey: NALPNZJGQBHYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.493336
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0551919
• LogD (pH = 7.4): 1.055192
• Log P: 1.055192
• 摩尔折射率: 113.2361 cm^3
• 极化性: 43.91901 Å^3
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.32
• 极化表面积: 93.22 Å^2
• 可自由旋转的化学键: 6