(6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride

• ChemBase编号: 179708
• 分子式: C10H19Cl2N3S
• 平均质量: 284.24896
• 单一同位素质量: 283.06767398
• SMILES: n1c(sc2c1CC[C@H](C2)NCCC)N.Cl.Cl
• Canonical SMILES: CCCN[C@@H]1CCc2c(C1)sc(n2)N.Cl.Cl
• InChI: InChI=1S/C10H17N3S.2ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H/t7-;;/m1../s1
• InChIKey: QMNWXHSYPXQFSK-XCUBXKJBSA-N

名称和登记号

名称

• IUPAC标准名: (6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride
• IUPAC传统名: (6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine dihydrochloride
• 别名: Pramipexole Dihydrochloride

登记号

• CAS号: 104632-25-9
• PubChem SID: 164235618
• PubChem CID: 51052075

理论计算性质

• Acid pKa: 17.661047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5217185
• LogD (pH = 7.4): -0.98125774
• Log P: 1.7642827
• 摩尔折射率: 59.7672 cm^3
• 极化性: 22.761166 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Dopamine-D1/D2 receptor agonist

产品相关信息

• 成盐信息: 2 HCl
• 应用领域: For treating Parkinson's disease and restless legs syndrome (RLS)

参考文献

• Schneider, C.S. et al., J. Med. Chem., 1987, 30, 494, (synth, resoln, pharmacol)
• Mierau, J. et al., Eur. J. Pharmacol., 1992, 215, 161, (pharmacol)
• Hubble, J.P. et al., Clin. Neuropharmacol., 1995, 18, 338-347, (pharmacol)
• Shannon, K.M. et al., Clin. Neuropharmacol., Suppl. 1, 1997, 20, S22-S27; S28-S35, (rev)
• Lieberman, A. et al., Neurology, 1997, 49, 162-168, (clin trial)