tert-butyl 4-amino-5-fluoro-8-methyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 800825
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: c1c(c2c(c(c1)F)C(CCN2C(=O)OC(C)(C)C)N)C
• Canonical SMILES: O=C(N1CCC(c2c1c(C)ccc2F)N)OC(C)(C)C
• InChI: InChI=1S/C15H21FN2O2/c1-9-5-6-10(16)12-11(17)7-8-18(13(9)12)14(19)20-15(2,3)4/h5-6,11H,7-8,17H2,1-4H3
• InChIKey: LZUPQSUEVAROJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-amino-5-fluoro-8-methyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: tert-butyl 4-amino-5-fluoro-8-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: tert-butyl 4-amino-5-fluoro-8-methyl-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): -0.3524325
• LogD (pH = 7.4): 1.1097336
• Log P: 2.4783666
• 摩尔折射率: 75.7637 cm^3
• 极化性: 29.179392 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%