8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

• ChemBase编号: 796989
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: Cl.O(C(=O)C(c1ccccc1)(c1ccccc1)O)C1CC2NC(C1)CC2
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)N2.Cl
• InChI: InChI=1S/C21H23NO3.ClH/c23-20(25-19-13-17-11-12-18(14-19)22-17)21(24,15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17-19,22,24H,11-14H2;1H
• InChIKey: VPKCUVMIEGXKID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC传统名: 8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride
• 别名: endo-8-Azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

登记号

• CAS号: 63516-30-3

理论计算性质

• Acid pKa: 11.334256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3671649
• LogD (pH = 7.4): -0.21527748
• Log P: 2.2915282
• 摩尔折射率: 95.289 cm^3
• 极化性: 37.937756 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%