(2Z)-but-2-enedioic acid; 3-[(E)-[(5-methoxy-1H-indol-3-yl)methylidene]amino]-1-pentylguanidine

• ChemBase编号: 178113
• 分子式: C20H27N5O5
• 平均质量: 417.45888
• 单一同位素质量: 417.20121899
• SMILES: c1c(cc2c(c1)[nH]cc2/C=N/NC(=N)NCCCCC)OC.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CCCCCNC(=N)N/N=C/c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C16H23N5O.C4H4O4/c1-3-4-5-8-18-16(17)21-20-11-12-10-19-15-7-6-13(22-2)9-14(12)15;5-3(6)1-2-4(7)8/h6-7,9-11,19H,3-5,8H2,1-2H3,(H3,17,18,21);1-2H,(H,5,6)(H,7,8)/b20-11+;2-1-
• InChIKey: CPDDZSSEAVLMRY-FEQFWAPWSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid; 3-[(E)-[(5-methoxy-1H-indol-3-yl)methylidene]amino]-1-pentylguanidine
• IUPAC传统名: maleic acid; tegaserod
• 别名: 2-[(5-Methoxy-1H-indol-3-yl)methylene]-N-pentylhydrazinecarboximidamide (2Z)-2-Butenedioate; HTF 919; SDZ-HTF 919; Tegaserod Hydrogen Maleate; Tegibs 6; Zelmac; Zelnorm; Tegaserod Maleate

登记号

• CAS号: 189188-57-6
• PubChem SID: 164234023
• PubChem CID: 6918369

理论计算性质

• Acid pKa: 15.243261
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.63871306
• LogD (pH = 7.4): 1.8410585
• Log P: 2.9544108
• 摩尔折射率: 110.2496 cm^3
• 极化性: 34.663303 Å^3
• 极化表面积: 85.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 182-184°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - T014500

Tegaserod is a gastroproeinetic used in the treatment of irritable bowel syndrome. A selective serotonin 5HT4-receptor partial agonist.

参考文献

• Appel, S., et al.: Clin. Pharmacol. Ther., 62, 546 (1997)