tert-butyl 2-(N-{2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]ethyl}-2,2,2-trifluoroacetamido)acetate

• ChemBase编号: 167342
• 分子式: C30H52F3N3O9
• 平均质量: 655.7437896
• 单一同位素质量: 655.36556492
• SMILES: C(N(CCN(CC(=O)OC(C)(C)C)CCN(C(=O)C(F)(F)F)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CN(CCN(C(=O)C(F)(F)F)CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H52F3N3O9/c1-26(2,3)42-21(37)17-34(15-16-36(25(41)30(31,32)33)20-24(40)45-29(10,11)12)13-14-35(18-22(38)43-27(4,5)6)19-23(39)44-28(7,8)9/h13-20H2,1-12H3
• InChIKey: FUUGKILPDMMCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(N-{2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]ethyl}-2,2,2-trifluoroacetamido)acetate
• IUPAC传统名: tert-butyl 2-(N-{2-[(2-{bis[2-(tert-butoxy)-2-oxoethyl]amino}ethyl)[2-(tert-butoxy)-2-oxoethyl]amino]ethyl}-2,2,2-trifluoroacetamido)acetate
• 别名: Di-tert-butyl 3,6-Bis[(tert-butoxycarbonyl)methyl]-9-(trifluoroacetyl)-3,6,9-triazaundecanedionate; Diethylenetriaminetetraacetic Acid Trifluoroacetamide Tetra(tert-butyl Ester)

登记号

• PubChem SID: 162261475
• PubChem CID: 10675810

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7266784
• LogD (pH = 7.4): 3.2833583
• Log P: 3.2980294
• 摩尔折射率: 159.9449 cm^3
• 极化性: 62.733658 Å^3
• 极化表面积: 131.99 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Dark Brown Semi-Solid