tert-butyl 4-cyano-2-cyclobutyl-3-oxopyrrolidine-1-carboxylate

• ChemBase编号: 802885
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(C(=O)C(C1)C#N)C1CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(C(C1=O)C1CCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-10(7-15)12(17)11(16)9-5-4-6-9/h9-11H,4-6,8H2,1-3H3
• InChIKey: BBBBFYCWDFQCRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-cyano-2-cyclobutyl-3-oxopyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-cyano-2-cyclobutyl-3-oxopyrrolidine-1-carboxylate
• 别名: TERT-BUTYL 4-CYANO-2-CYCLOBUTYL-3-OXOPYRROLIDINE-1-CARBOXYLATE

登记号

• CAS号: 1196153-34-0

理论计算性质

• Acid pKa: 9.902285
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.065978
• LogD (pH = 7.4): 2.0646472
• Log P: 2.0659952
• 摩尔折射率: 69.0238 cm^3
• 极化性: 26.923918 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%