ethyl (1R,2R)-1-phenyl-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylate

• ChemBase编号: 178959
• 分子式: C18H20Cl3NO4
• 平均质量: 420.7147
• 单一同位素质量: 419.04579117
• SMILES: C1=CCC[C@@]([C@@H]1NC(=O)OCC(Cl)(Cl)Cl)(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)[C@]1(CCC=C[C@H]1NC(=O)OCC(Cl)(Cl)Cl)c1ccccc1
• InChI: InChI=1S/C18H20Cl3NO4/c1-2-25-15(23)17(13-8-4-3-5-9-13)11-7-6-10-14(17)22-16(24)26-12-18(19,20)21/h3-6,8-10,14H,2,7,11-12H2,1H3,(H,22,24)/t14-,17-/m1/s1
• InChIKey: GHYAZUKUMSATHJ-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2R)-1-phenyl-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylate
• IUPAC传统名: ethyl (1R,2R)-1-phenyl-2-{[(2,2,2-trichloroethoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylate
• 别名: trans-1-Phenyl-2-[[(2,2,2-trichloroethoxy)carbonyl]amino]-3-cyclohexene-1-carboxylic Acid Ethyl Ester; N-(2,2,2-Trichloroethoxy)carbonyl] Bisnortilidine; cis-1-Phenyl-2-[[(2,2,2-trichloroethoxy)carbonyl]amino]-3-cyclohexene-1-carboxylic Acid Ethyl Ester; N-(2,2,2-Trichloroethoxy)carbonyl] Bisnor-(cis)-tilidine

登记号

• CAS号: 71616-76-7
• PubChem SID: 164234869
• PubChem CID: 12546493

理论计算性质

• Acid pKa: 11.256876
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.552263
• LogD (pH = 7.4): 4.55221
• Log P: 4.5522633
• 摩尔折射率: 103.1171 cm^3
• 极化性: 39.766815 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - T774166

Byproduct formed during the production of Tilidine and derivatives of Tilidine.

Toronto Research Chemicals - T774165

Intermediate in the production of Tilidine and derivatives of Tilidine.