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

• ChemBase编号: 66984
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1C(=O)C2(c3ccccc13)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)C(=O)Nc1c2cccc1)OC(C)(C)C
• InChI: InChI=1S/C17H22N2O3/c1-16(2,3)22-15(21)19-10-8-17(9-11-19)12-6-4-5-7-13(12)18-14(17)20/h4-7H,8-11H2,1-3H3,(H,18,20)
• InChIKey: YEJCWMVHDBKPBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 252882-60-3
• MDL号: MFCD10566051
• PubChem SID: 162032720
• PubChem CID: 21268375

理论计算性质

• Acid pKa: 13.236343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3142996
• LogD (pH = 7.4): 2.3142989
• Log P: 2.3142996
• 摩尔折射率: 84.8857 cm^3
• 极化性: 32.231186 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+%; 97%