1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine

• ChemBase编号: 4730
• 分子式: C10H14BN3O3
• 平均质量: 235.04746
• 单一同位素质量: 235.11282172
• SMILES: c1(ccc(cc1)B1O[C@@H](CO1)CO)NC(=N)N
• Canonical SMILES: OC[C@@H]1COB(O1)c1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C10H14BN3O3/c12-10(13)14-8-3-1-7(2-4-8)11-16-6-9(5-15)17-11/h1-4,9,15H,5-6H2,(H4,12,13,14)/t9-/m1/s1
• InChIKey: PTRUIYBNRUNGLM-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
• IUPAC传统名: 1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}guanidine
• 别名: (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)PHENYL)GUANIDINE

登记号

• PubChem SID: 160968162; 99443548
• PubChem CID: 6857692

理论计算性质

JChem

• Acid pKa: 14.653791
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.9117133
• LogD (pH = 7.4): -0.28668636
• Log P: 1.6426
• 摩尔折射率: 69.6954 cm^3
• 极化性: 23.958939 Å^3
• 极化表面积: 100.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.42
• LOG S: -2.54
• 溶解度: 6.77e-01 g/l

详细说明

DrugBank - DB07077

Drug information: experimental