tert-butyl 5-fluoro-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate

• ChemBase编号: 63825
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: C12(c3cc(ccc3NC1=O)F)CCN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: Fc1ccc2c(c1)C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)N2
• InChI: InChI=1S/C17H21FN2O3/c1-16(2,3)23-15(22)20-8-6-17(7-9-20)12-10-11(18)4-5-13(12)19-14(17)21/h4-5,10H,6-9H2,1-3H3,(H,19,21)
• InChIKey: XKVSTTHNVBKSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 5-fluoro-2-oxo-1,2-dihydrospiro[indole-3,4'-piperidine]-1'-carboxylate
• IUPAC传统名: tert-butyl 5-fluoro-2-oxo-1H-spiro[indole-3,4'-piperidine]-1'-carboxylate
• 别名: tert-Butyl 5-fluoro-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-piperidine]-1'-carboxylate; 1'-Boc-5-Fluoro-1,2-dihydro-2-oxo-spiro[3H-indole-3,4'-piperidine]

登记号

• CAS号: 866028-06-0
• MDL号: MFCD10566054
• PubChem SID: 162029564
• PubChem CID: 45789695

理论计算性质

• Acid pKa: 13.43825
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4570014
• LogD (pH = 7.4): 2.4570012
• Log P: 2.4570014
• 摩尔折射率: 85.1021 cm^3
• 极化性: 31.94405 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95+%