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

• ChemBase编号: 4724
• 分子式: C12H18BN3O3
• 平均质量: 263.10062
• 单一同位素质量: 263.14412185
• SMILES: c1(ccc(cc1)B1O[C@@H](CO1)CO)CCNC(=N)N
• Canonical SMILES: OC[C@@H]1COB(O1)c1ccc(cc1)CCNC(=N)N
• InChI: InChI=1S/C12H18BN3O3/c14-12(15)16-6-5-9-1-3-10(4-2-9)13-18-8-11(7-17)19-13/h1-4,11,17H,5-8H2,(H4,14,15,16)/t11-/m1/s1
• InChIKey: ZYCNKSJMJFKCBX-LLVKDONJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160968156; 99443542
• PubChem CID: 6857691

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.654998
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.72673357
• LogD (pH = 7.4): -0.72354776
• Log P: 1.8459
• 摩尔折射率: 77.5046 cm^3
• 极化性: 27.554678 Å^3
• 极化表面积: 100.59 Å^2

ALOGPS 2.1

• 溶解度: 4.17e-01 g/l
• Log P: 0.26
• LOG S: -2.8

详细说明

DrugBank - DB07071

Drug information: experimental