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

• ChemBase编号: 178960
• 分子式: C19H22Cl3NO4
• 平均质量: 434.74128
• 单一同位素质量: 433.06144123
• SMILES: C1=CCC[C@@]([C@@H]1N(C(=O)OCC(Cl)(Cl)Cl)C)(C(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)[C@]1(CCC=C[C@H]1N(C(=O)OCC(Cl)(Cl)Cl)C)c1ccccc1
• InChI: InChI=1S/C19H22Cl3NO4/c1-3-26-16(24)18(14-9-5-4-6-10-14)12-8-7-11-15(18)23(2)17(25)27-13-19(20,21)22/h4-7,9-11,15H,3,8,12-13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: CPHGBHOTGMYPHH-CRAIPNDOSA-N

名称和登记号

名称

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

登记号

• CAS号: 1246820-84-7
• PubChem SID: 164234870
• PubChem CID: 71752706

理论计算性质

• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7759395
• LogD (pH = 7.4): 4.7759395
• Log P: 4.7759395
• 摩尔折射率: 108.0138 cm^3
• 极化性: 41.59185 Å^3

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 - T774170

An intermediate in the production of Nortilidine.