5-ethyl-2-(4-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid

• ChemBase编号: 44425
• 分子式: C16H20FNO4
• 平均质量: 309.3327032
• 单一同位素质量: 309.13763635
• SMILES: N1(C(CC(C1c1ccc(cc1)F)C(=O)O)(C(=O)OC)CC)C
• Canonical SMILES: CCC1(CC(C(N1C)c1ccc(cc1)F)C(=O)O)C(=O)OC
• InChI: InChI=1S/C16H20FNO4/c1-4-16(15(21)22-3)9-12(14(19)20)13(18(16)2)10-5-7-11(17)8-6-10/h5-8,12-13H,4,9H2,1-3H3,(H,19,20)
• InChIKey: VKNSHFZHNUXUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-ethyl-2-(4-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid
• 别名: 5-Ethyl-2-(4-fluorophenyl)-5-(methoxycarbonyl)-1-methyl-3-pyrrolidinecarboxylic acid; 5-Ethyl-2-(4-fluorophenyl)-5-(methoxycarbonyl)-1-methylpyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD08064792
• PubChem SID: 162049188
• PubChem CID: 16413888

理论计算性质

• Acid pKa: 3.3252661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.054000117
• LogD (pH = 7.4): -0.23726271
• Log P: 0.05293986
• 摩尔折射率: 77.9505 cm^3
• 极化性: 30.547861 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%