(2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-5-yl)boronic acid

• ChemBase编号: 807365
• 分子式: C11H16BN3O4
• 平均质量: 265.07344
• 单一同位素质量: 265.12338641
• SMILES: B(O)(O)c1cnc(nc1)N1CCC2(OCCO2)CC1
• Canonical SMILES: OB(c1cnc(nc1)N1CCC2(CC1)OCCO2)O
• InChI: InChI=1S/C11H16BN3O4/c16-12(17)9-7-13-10(14-8-9)15-3-1-11(2-4-15)18-5-6-19-11/h7-8,16-17H,1-6H2
• InChIKey: WDHBOMFMWJHPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-5-yl)boronic acid
• IUPAC传统名: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}pyrimidin-5-ylboronic acid
• 别名: [2-(1,4-DIOXA-8-AZASPIRO[4.5]DEC-8-YL)PYRIMIDIN-5-YL]BORONIC ACID

理论计算性质

• Acid pKa: 8.398231
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1653177
• LogD (pH = 7.4): 1.1246564
• Log P: 1.166
• 摩尔折射率: 63.5402 cm^3
• 极化性: 25.793896 Å^3
• 极化表面积: 87.94 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%