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

• ChemBase编号: 800392
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: c1cc2c(cc1C(F)(F)F)[C@H](C[C@@H](N2C(=O)OC(C)(C)C)CC)N
• Canonical SMILES: CC[C@H]1C[C@H](N)c2c(N1C(=O)OC(C)(C)C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-5-11-9-13(21)12-8-10(17(18,19)20)6-7-14(12)22(11)15(23)24-16(2,3)4/h6-8,11,13H,5,9,21H2,1-4H3/t11-,13-/m0/s1
• InChIKey: YHWOFSVGHSGKAV-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl (2S,4S)-4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: (2R,4S)-tert-butyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72224516
• LogD (pH = 7.4): 2.0010445
• Log P: 3.6391892
• 摩尔折射率: 85.4226 cm^3
• 极化性: 32.48991 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%