sodium 5-({6-chloro-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)pentanoate

• ChemBase编号: 178623
• 分子式: C19H20ClN2NaO4S
• 平均质量: 430.88087
• 单一同位素质量: 430.07300009
• SMILES: C1(c2c(N(S(=O)(=O)c3c1ccc(c3)Cl)C)cccc2)NCCCCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)CCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.[Na+]
• InChI: InChI=1S/C19H21ClN2O4S.Na/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26;/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24);/q;+1/p-1
• InChIKey: GBYSEZGRQUELJJ-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 5-({6-chloro-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)pentanoate
• IUPAC传统名: sodium 5-({6-chloro-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)pentanoate
• 别名: 7-[(3-Chloro-6,11-dihydro-6-methyl-dibenzo[c,f][1,2]thiazepin-11-yl)amino]pentanoic Acid S,S-Dioxide Sodium Salt; Tianeptine Metabolite MC5 Sodium Salt

登记号

• CAS号: 115220-11-6
• PubChem SID: 164234533
• PubChem CID: 46783084

理论计算性质

• Acid pKa: 3.260695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6334983
• LogD (pH = 7.4): 0.5656699
• Log P: 0.6327952
• 摩尔折射率: 115.0416 cm^3
• 极化性: 41.176994 Å^3
• 极化表面积: 89.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid
• 熔点: 138-140°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - T436810

Primary metabolite of Tianeptine.

参考文献

• Dresse, A., et al.: J. Clin. Pharmacol., 28, 1115 (1988)
• Grislain, L., et al.: Drug Metab. Dispos., 18, 804 (1988)