2-(pyrrolidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine

• ChemBase编号: 804818
• 分子式: C14H22BN3O2
• 平均质量: 275.15438
• 单一同位素质量: 275.18050736
• SMILES: CC1(C)OB(OC1(C)C)c1cncc(n1)N1CCCC1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cncc(n1)N1CCCC1
• InChI: InChI=1S/C14H22BN3O2/c1-13(2)14(3,4)20-15(19-13)11-9-16-10-12(17-11)18-7-5-6-8-18/h9-10H,5-8H2,1-4H3
• InChIKey: OOJLTQVVBFLZJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• IUPAC传统名: 2-(pyrrolidin-1-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
• 别名: 6-(PYRROLIDIN-1-YL)PYRAZINE-2-BORONIC ACID PINACOL ESTER

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2637985
• LogD (pH = 7.4): 3.2638
• Log P: 3.2638
• 摩尔折射率: 73.9959 cm^3
• 极化性: 29.993536 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%