ethyl 4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate

• ChemBase编号: 168079
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: c1(cc2c(cc1)CC1C3C2(CCCC3)CCN1C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)N1CCC23C(C1Cc1c3cc(cc1)OC)CCCC2
• InChI: InChI=1S/C20H27NO3/c1-3-24-19(22)21-11-10-20-9-5-4-6-16(20)18(21)12-14-7-8-15(23-2)13-17(14)20/h7-8,13,16,18H,3-6,9-12H2,1-2H3
• InChIKey: PQYFVPFRIKQRBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-methoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene-17-carboxylate
• IUPAC传统名: ethyl 4-methoxy-17-azatetracyclo[7.5.3.0^1,^1^0.0^2,^7]heptadeca-2(7),3,5-triene-17-carboxylate
• 别名: 3-Methoxy-(9α,13α,14α)-morphinan-17-carboxylic Acid Ethyl Ester; N-Desmethyl N-Ethoxycarbonyl Dextromethorphan; 17-Ethoxycarbonyl-3-methoxymorphinan

登记号

• CAS号: 524713-55-1
• PubChem SID: 162262211
• PubChem CID: 46781507

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6967678
• LogD (pH = 7.4): 3.6967678
• Log P: 3.6967678
• 摩尔折射率: 93.2066 cm^3
• 极化性: 36.494488 Å^3
• 极化表面积: 38.77 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; Ethyl Acetate; Methanol
• 外观: Colorless Oil

详细说明

Toronto Research Chemicals - E700050

A derivative of Dextrorphan.