tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 65286
• 分子式: C12H19N3O4
• 平均质量: 269.29696
• 单一同位素质量: 269.1375561
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NC(=O)N2
• Canonical SMILES: O=C(N1CCC2(CC1)NC(=O)NC2=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-7H2,1-3H3,(H2,13,14,16,17)
• InChIKey: DHJXKTPWDXJQEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
• 别名: 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid tert-butyl ester; 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate; 1-t-Boc-piperidine-4-spiro-5'-hydantoin; tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

登记号

• CAS号: 183673-70-3
• MDL号: MFCD03425517
• PubChem SID: 162031025
• PubChem CID: 3629994

理论计算性质

• Acid pKa: 10.180964
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29513103
• LogD (pH = 7.4): -0.29583243
• Log P: -0.29512206
• 摩尔折射率: 66.2374 cm^3
• 极化性: 25.830112 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-White Powder
• 熔点: 242-244°C
• 疏水性(logP): -0.186

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%

详细说明

Toronto Research Chemicals - B663215

A cyclic α,α-disubstituted amino acid for preparation of water-soluble highly helical peptides.

参考文献

• Bleicher, K., et al.: Bioorg. Med. Chem. Lett., 12, 2519 (2002)
• Teno, N., et al.: J. Med. Chem., 51, 5459 (2002)