tert-butyl 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoate

• ChemBase编号: 166699
• 分子式: C17H25N5O5S
• 平均质量: 411.4759
• 单一同位素质量: 411.15763993
• SMILES: C(=N\OC(C(=O)OC(C)(C)C)(C)C)(\C(=O)N[C@@H]1C(=O)N[C@H]1C)/c1csc(n1)N
• Canonical SMILES: C[C@@H]1NC(=O)[C@H]1NC(=O)/C(=N\OC(C(=O)OC(C)(C)C)(C)C)/c1csc(n1)N
• InChI: InChI=1S/C17H25N5O5S/c1-8-10(12(23)19-8)21-13(24)11(9-7-28-15(18)20-9)22-27-17(5,6)14(25)26-16(2,3)4/h7-8,10H,1-6H3,(H2,18,20)(H,19,23)(H,21,24)/b22-11-/t8-,10-/m0/s1
• InChIKey: HVHMZQNNQSYOLY-RQBCRACVSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoate
• IUPAC传统名: tert-butyl 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2S,3S)-2-methyl-4-oxoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoate
• 别名: [2S-[2α,3β(Z)]]-2-[[[1-(2-Amino-4-thiazolyl)-2-[(2-methyl-4-oxo-3-azetidinyl)amino]-2-oxoethylidene]amino]oxy]-2-methylpropanoic Acid tert-Butyl Ester; Desulfo Aztreonam tert-Butyl Ester

登记号

• PubChem SID: 162260832
• PubChem CID: 71315834

理论计算性质

• Acid pKa: 11.3515215
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2024001
• LogD (pH = 7.4): 1.2253743
• Log P: 1.2257189
• 摩尔折射率: 101.1538 cm^3
• 极化性: 39.094444 Å^3
• 极化表面积: 145.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - D297905

Aztreonam (A965200) related compound.