3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid

• ChemBase编号: 6161
• 分子式: C14H14BNO5S
• 平均质量: 319.14066
• 单一同位素质量: 319.06857395
• SMILES: c1ccsc1CC(=O)N[C@H](B(O)O)c1cc(ccc1)C(=O)O
• Canonical SMILES: O=C(N[C@@H](c1cccc(c1)C(=O)O)B(O)O)Cc1cccs1
• InChI: InChI=1S/C14H14BNO5S/c17-12(8-11-5-2-6-22-11)16-13(15(20)21)9-3-1-4-10(7-9)14(18)19/h1-7,13,20-21H,8H2,(H,16,17)(H,18,19)/t13-/m0/s1
• InChIKey: HQLQTGGLHBYZSA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid
• IUPAC传统名: 3-[(R)-(dihydroxyboranyl)[2-(thiophen-2-yl)acetamido]methyl]benzoic acid
• 别名: (1R)-1-(2-THIENYLACETYLAMINO)-1-(3-CARBOXYPHENYL)METHYLBORONIC ACID

登记号

• PubChem SID: 99445022; 160969586
• PubChem CID: 5289377

理论计算性质

JChem

• Acid pKa: 4.031753
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.8202762
• LogD (pH = 7.4): -0.89581764
• Log P: 2.3004
• 摩尔折射率: 76.5311 cm^3
• 极化性: 30.932795 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -4.03
• 溶解度: 2.97e-02 g/l

详细说明

DrugBank - DB08551

Drug information: experimental