sodium 7-({10-methyl-9,9-dioxo-9λ6-thia-10-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate

• ChemBase编号: 120172
• 分子式: C21H25N2NaO4S
• 平均质量: 424.48897
• 单一同位素质量: 424.14327257
• SMILES: S1(=O)(=O)N(c2c(C(c3c1cccc3)NCCCCCCC(=O)[O-])cccc2)C.[Na+]
• Canonical SMILES: [O-]C(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1cccc2)C.[Na+]
• InChI: InChI=1S/C21H26N2O4S.Na/c1-23-18-12-7-5-10-16(18)21(22-15-9-3-2-4-14-20(24)25)17-11-6-8-13-19(17)28(23,26)27;/h5-8,10-13,21-22H,2-4,9,14-15H2,1H3,(H,24,25);/q;+1/p-1
• InChIKey: AXJHQFRTPADQIP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 7-({10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate
• IUPAC传统名: sodium 7-({10-methyl-9,9-dioxo-9λ^6-thia-10-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}amino)heptanoate
• 别名: sodium 7-((6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoate; Coaxil; Stablon; Tatinol; Tianeptine sodium

登记号

• CAS号: 30123-17-2
• PubChem SID: 162214525
• PubChem CID: 51052081

理论计算性质

• Acid pKa: 4.2222996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9134344
• LogD (pH = 7.4): 0.87591434
• Log P: 0.9243535
• 摩尔折射率: 119.4388 cm^3
• 极化性: 42.95313 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Selective serotonin 5-HT reuptake enhancer

产品相关信息

• 成盐信息: Na+
• 应用领域: Analgesic; Anticonvulsant; Antidepressant; Anxiolytic; Effective for asthma treatment; Neuroprotective

参考文献

• 1. Mennini T, Mocaer E, Garattini S. Tianeptine, a selective enhancer of serotonin uptake in rat brain. Naunyn Schmiedebergs Arch Pharmacol. 1987 Nov;336(5):478-82.
• 2. Kato G, Weitsch AF. Neurochemical profile of tianeptine, a new antidepressant drug. Clin Neuropharmacol. 1988;11 Suppl 2:S43-50.
• 3. Uzbay IT, Cinar MG, Aytemir M, Tuglular I. Analgesic effect of tianeptine in mice. Life Sci. 1999;64(15):1313-9.
• 4. Plaisant F, Dommergues MA, Spedding M, Cecchelli R, Brillault J, Kato G, Munoz C, Gressens P. Neuroprotective properties of tianeptine: interactions with cytokines.
• Neuropharmacology. 2003 May;44(6):801-9.
• 5. Lechin F, van der Dijs B, Orozco B, Jara H, Rada I, Lechin ME, Lechin AE.
• The serotonin uptake-enhancing drug tianeptine suppresses asthmatic symptoms in children: a double-blind, crossover, placebo-controlled study. J Clin Pharmacol. 1998 Oct;38(10):918-25.