3-({2-chloro-5-ethoxy-4-[({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)carbamoyl]phenyl}carbamoyl)-3-hydroxypentanedioic acid

• ChemBase编号: 174835
• 分子式: C27H31ClFN3O9
• 平均质量: 596.0011432
• 单一同位素质量: 595.17328549
• SMILES: c1c(ccc(c1)CN1CC(OCC1)CNC(=O)c1cc(c(cc1OCC)NC(=O)C(CC(=O)O)(CC(=O)O)O)Cl)F
• Canonical SMILES: CCOc1cc(NC(=O)C(CC(=O)O)(CC(=O)O)O)c(cc1C(=O)NCC1OCCN(C1)Cc1ccc(cc1)F)Cl
• InChI: InChI=1S/C27H31ClFN3O9/c1-2-40-22-10-21(31-26(38)27(39,11-23(33)34)12-24(35)36)20(28)9-19(22)25(37)30-13-18-15-32(7-8-41-18)14-16-3-5-17(29)6-4-16/h3-6,9-10,18,39H,2,7-8,11-15H2,1H3,(H,30,37)(H,31,38)(H,33,34)(H,35,36)
• InChIKey: CHDDVZKTRICFBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-chloro-5-ethoxy-4-[({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)carbamoyl]phenyl}carbamoyl)-3-hydroxypentanedioic acid
• IUPAC传统名: 3-({2-chloro-5-ethoxy-4-[({4-[(4-fluorophenyl)methyl]morpholin-2-yl}methyl)carbamoyl]phenyl}carbamoyl)-3-hydroxypentanedioic acid
• 别名: 3-[[[2-Chloro-5-ethoxy-4-[[[[4-[(4-fluorophenyl)methyl]-2-morpholinyl]methyl]amino]carbonyl]phenyl]amino]carbonyl]-3-hydroxypentanedioic Acid; Mosapride Citric Amide

登记号

• CAS号: 1215825-20-9
• PubChem SID: 164230745
• PubChem CID: 67382472

理论计算性质

• Acid pKa: 2.77096
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -3.0579202
• LogD (pH = 7.4): -5.1148887
• Log P: -1.1626155
• 摩尔折射率: 145.4857 cm^3
• 极化性: 55.404697 Å^3
• 极化表面积: 174.73 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Hot Water
• 外观: Light Brown Solid
• 熔点: 156-158°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - M731010

Mosapride (M731000) derivative.

参考文献

• Yoshida, N., et al.: Arch. Int. Pharmacodyn. Ther., 300, 51 (1989)
• Yatera, S., et al.: Japan. Pharmacol. Ther., 21, 21 (1989)
• Ruth, M., et al.: Aliment Pharmacol. Ther., 12, 35 (1989)