1-[8,11-bis(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase编号: 178234
• 分子式: C16H21F9N4O3
• 平均质量: 488.3485688
• 单一同位素质量: 488.14699453
• SMILES: N1(CCCN(CCNCCCN(CC1)C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)N1CCCN(CCNCCCN(CC1)C(=O)C(F)(F)F)C(=O)C(F)(F)F
• InChI: InChI=1S/C16H21F9N4O3/c17-14(18,19)11(30)27-6-2-7-29(13(32)16(23,24)25)10-9-28(12(31)15(20,21)22)5-1-3-26-4-8-27/h26H,1-10H2
• InChIKey: YAJIMXYFYCOBMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[8,11-bis(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC传统名: 1-[8,11-bis(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecan-1-yl]-2,2,2-trifluoroethanone
• 别名: 1,1',1''-(1,4,8,11-Tetraazacyclotetradecane-1,4,8-triyl)tris[2,2,2-trifluoro-ethanone; 1,4,8-Tris(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecane; 1,4,8-Tris(trifluoroacetyl)cyclam; 1,4,8,11-tetraazacyclotetradecane Hexa(trifluoroacetate)

登记号

• CAS号: 295-37-4
• PubChem SID: 164234144
• PubChem CID: 11431771

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1198316
• LogD (pH = 7.4): 0.5180957
• Log P: 0.88911855
• 摩尔折射率: 92.3567 cm^3
• 极化性: 33.709625 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - T283955

Reagent used in the preparation of Plerixafor derivatives.

参考文献

• Jacobson, O., et al.: Bioorg. Med. Chem., 17, 1486 (2009)