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

• ChemBase编号: 4676
• 分子式: C18H21BN4O5
• 平均质量: 384.19414
• 单一同位素质量: 384.16050019
• SMILES: c1(ccc(cc1)[C@H](CNC(=N)N)OC(=O)c1cccnc1)B1OC[C@H](O1)CO
• Canonical SMILES: OC[C@@H]1COB(O1)c1ccc(cc1)[C@@H](OC(=O)c1cccnc1)CNC(=N)N
• InChI: InChI=1S/C18H21BN4O5/c20-18(21)23-9-16(27-17(25)13-2-1-7-22-8-13)12-3-5-14(6-4-12)19-26-11-15(10-24)28-19/h1-8,15-16,24H,9-11H2,(H4,20,21,23)/t15-,16+/m1/s1
• InChIKey: HGLWHYRZHMOCMC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
• IUPAC传统名: (1R)-2-carbamimidamido-1-{4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}ethyl pyridine-3-carboxylate
• 别名: (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL NICOTINATE

登记号

• PubChem SID: 160968108; 99443494
• PubChem CID: 6857688

理论计算性质

JChem

• Acid pKa: 14.654274
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.20516959
• LogD (pH = 7.4): -0.19539416
• Log P: 2.3693
• 摩尔折射率: 106.3772 cm^3
• 极化性: 38.935898 Å^3
• 极化表面积: 139.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.79
• LOG S: -3.4
• 溶解度: 1.52e-01 g/l

详细说明

DrugBank - DB07023

Drug information: experimental