13''-chloro-1-(ethoxycarbonyl)(2,2,6,6-2H4)dispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.03,8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaen-4''-ium-4''-olate

• ChemBase编号: 172386
• 分子式: C22H23ClN2O4
• 平均质量: 414.88202
• 单一同位素质量: 414.13463491
• SMILES: c12c(C3(C4(CCN(CC4)C(=O)OCC)O3)c3c(CC2)cc(cc3)Cl)[n+](ccc1)[O-]
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)OC12c2ccc(cc2CCc2c1[n+]([O-])ccc2)Cl
• InChI: InChI=1S/C22H23ClN2O4/c1-2-28-20(26)24-12-9-21(10-13-24)22(29-21)18-8-7-17(23)14-16(18)6-5-15-4-3-11-25(27)19(15)22/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
• InChIKey: ZPCHCJCBRZXZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13''-chloro-1-(ethoxycarbonyl)(2,2,6,6-^2H₄)dispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.0^3,^8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaen-4''-ium-4''-olate
• IUPAC传统名: 13''-chloro-1-(ethoxycarbonyl)(2,2,6,6-^2H₄)dispiro[piperidine-4,2'-oxirane-3',2''-[4]azatricyclo[9.4.0.0^3,^8]pentadecane]-1''(11''),3''(8''),4'',6'',12'',14''-hexaen-4''-ium-4''-olate
• 别名: Loratadine-d4 Epoxide N-Oxide

登记号

• PubChem SID: 164228296
• PubChem CID: 71749836

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5272734
• LogD (pH = 7.4): 2.5272753
• Log P: 2.5272756
• 摩尔折射率: 110.4772 cm^3
• 极化性: 41.89702 Å^3
• 极化表面积: 67.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid

安全信息

• 保存条件: -20°C Freezer