[(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]boronic acid

• ChemBase编号: 6174
• 分子式: C14H16BNO3
• 平均质量: 257.09274
• 单一同位素质量: 257.12232378
• SMILES: c1(c2c(ccc1)cccc2)C[C@H](NC(=O)C)B(O)O
• Canonical SMILES: CC(=O)N[C@H](B(O)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C14H16BNO3/c1-10(17)16-14(15(18)19)9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8,14,18-19H,9H2,1H3,(H,16,17)/t14-/m0/s1
• InChIKey: LVTLNDJMGVBXSL-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: [(1R)-1-acetamido-2-(naphthalen-1-yl)ethyl]boronic acid
• IUPAC传统名: (1R)-1-acetamido-2-(naphthalen-1-yl)ethylboronic acid
• 别名: L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORONIC ACID

登记号

• PubChem SID: 99445036; 160969599
• PubChem CID: 449487; 10587217

理论计算性质

JChem

• Acid pKa: 15.756584
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3704
• LogD (pH = 7.4): 2.3704
• Log P: 2.3704
• 摩尔折射率: 68.8683 cm^3
• 极化性: 29.642593 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.35
• LOG S: -3.82
• 溶解度: 4.46e-02 g/l

详细说明

DrugBank - DB08565

Drug information: experimental