ethyl (2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 795971
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: c1cc2c(cc1C(F)(F)F)[C@H](C[C@H](N2C(=O)OCC)CC)N
• Canonical SMILES: CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N
• InChI: InChI=1S/C15H19F3N2O2/c1-3-10-8-12(19)11-7-9(15(16,17)18)5-6-13(11)20(10)14(21)22-4-2/h5-7,10,12H,3-4,8,19H2,1-2H3/t10-,12+/m1/s1
• InChIKey: AZFYCLSCZLWMBW-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: ethyl (2R,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: (-)-(2R,4S)-4-Amino-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester

登记号

• CAS号: 261947-64-2

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.025079995
• LogD (pH = 7.4): 1.303839
• Log P: 2.9420376
• 摩尔折射率: 76.3656 cm^3
• 极化性: 28.85482 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%