tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate hydrobromide

• ChemBase编号: 179297
• 分子式: C26H51BrN4O6
• 平均质量: 595.61034
• 单一同位素质量: 594.29919737
• SMILES: C1CNCCN(CCN(CCN1CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.Br
• Canonical SMILES: O=C(OC(C)(C)C)CN1CCN(CCNCCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.Br
• InChI: InChI=1S/C26H50N4O6.BrH/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9;/h27H,10-20H2,1-9H3;1H
• InChIKey: GMECCVFSBLSIKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate hydrobromide
• IUPAC传统名: tert-butyl 2-{4,7-bis[2-(tert-butoxy)-2-oxoethyl]-1,4,7,10-tetraazacyclododecan-1-yl}acetate hydrobromide
• 别名: 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid 1,4,7-Tris(1,1-dimethylethyl) Ester Hydrobromide; 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic Acid Tris(1,1-dimethylethyl) Ester Monohydrobromide; Tri-tert-butyl 1,4,7-Tris(tert-butoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane Hydrobromide; Tri-tert-butyl 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetate Hydrobromide

登记号

• CAS号: 149353-23-1
• PubChem SID: 164235207
• PubChem CID: 21832608

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8395822
• LogD (pH = 7.4): -0.55755943
• Log P: 1.7250412
• 摩尔折射率: 140.7596 cm^3
• 极化性: 56.305023 Å^3
• 极化表面积: 100.65 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T886460

Macrocylcle used in the preparation of Gd-complex conjugates of tranexamates for use as a new class of blood-pool magnetic resonance imaging contrast agents.

参考文献

• Gu, S. et al.: J. Med. Chem., 54, 143 (2011)