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

• ChemBase编号: 5519
• 分子式: C11H16BN3O3
• 平均质量: 249.07404
• 单一同位素质量: 249.12847179
• SMILES: c1(ccc(cc1)B1O[C@@H](CO1)CO)CNC(=N)N
• Canonical SMILES: OC[C@@H]1COB(O1)c1ccc(cc1)CNC(=N)N
• InChI: InChI=1S/C11H16BN3O3/c13-11(14)15-5-8-1-3-9(4-2-8)12-17-7-10(6-16)18-12/h1-4,10,16H,5-7H2,(H4,13,14,15)/t10-/m1/s1
• InChIKey: IIZOWFNBOXPJES-SNVBAGLBSA-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}methyl)guanidine
• IUPAC传统名: 1-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine
• 别名: (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL)BENZYL)GUANIDINE

登记号

• PubChem SID: 99444358; 160968947
• PubChem CID: 6857719

理论计算性质

JChem

• Acid pKa: 14.6544485
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.9783994
• LogD (pH = 7.4): -0.97256964
• Log P: 1.5942
• 摩尔折射率: 72.7496 cm^3
• 极化性: 25.791029 Å^3
• 极化表面积: 100.59 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: 0.0
• LOG S: -2.67
• 溶解度: 5.34e-01 g/l

详细说明

DrugBank - DB07887

Drug information: experimental