ethyl 4-{13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 171814
• 分子式: C22H23ClN2O2
• 平均质量: 382.88322
• 单一同位素质量: 382.14480567
• SMILES: C1Cc2c(C(c3c1cccn3)C1=CCN(CC1)C(=O)OCC)ccc(c2)Cl
• Canonical SMILES: CCOC(=O)N1CCC(=CC1)C1c2ccc(cc2CCc2c1nccc2)Cl
• InChI: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-9,11,14,20H,2,5-6,10,12-13H2,1H3
• InChIKey: ZORGYPXITGWTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: ethyl 4-{13-chloro-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-3,6-dihydro-2H-pyridine-1-carboxylate
• 别名: 4-(8-Chloro-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl)-3,6-dihydro-1(2H)-pyridinecarboxylic Acid Ethyl Ester; Iso Loratadine

登记号

• CAS号: 170727-59-0
• PubChem SID: 164227724
• PubChem CID: 59047051

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.325717
• LogD (pH = 7.4): 4.3590016
• Log P: 4.359444
• 摩尔折射率: 107.8879 cm^3
• 极化性: 41.183517 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Low Melting Pink Solid
• 熔点: 50-53°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - I821050

Loratadine (L469575) impurity. An isomer of Loratadine used for preparation of tricyclic amides and ureas useful for inhibition of G-protein function and for treatment of proliferative diseases.

参考文献

• Billah., et al.: Lipids, 26, 1172 (1991)
• Piwinski., et al.: J. Med. Chem., 34, 457 (1991)