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

• ChemBase编号: 162637
• 分子式: C22H35N3O8
• 平均质量: 469.5286
• 单一同位素质量: 469.2424151
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)N(C(=O)N(C2=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C(=O)OC(C)(C)C)C(=O)N(C2=O)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C22H35N3O8/c1-19(2,3)31-16(28)23-12-10-22(11-13-23)14(26)24(17(29)32-20(4,5)6)15(27)25(22)18(30)33-21(7,8)9/h10-13H2,1-9H3
• InChIKey: GVANXWWDBFXDBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,8-tri-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
• IUPAC传统名: 1,3,8-tri-tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylate
• 别名: 2,4-Dioxo-1,3,8-triazaspiro[4.5]decane-1,3,8-tricarboxylic Acid 1,3,8-Tris(1,1-dimethylethyl) Ester; 1-t-Boc-piperidine-4-spiro-5'-[1',3'-bis-t-boc]hydantoin

登记号

• CAS号: 183673-68-9
• PubChem SID: 162256772
• PubChem CID: 3653971

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0285962
• LogD (pH = 7.4): 3.0285962
• Log P: 3.0285962
• 摩尔折射率: 116.2276 cm^3
• 极化性: 45.83766 Å^3
• 极化表面积: 122.76 Å^2
• 可自由旋转的化学键: 6
• 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

详细说明

Toronto Research Chemicals - B663125

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

参考文献

• Wysong, C.L., et al.: J. Org. Chem., 61, 7650 (1996)