tert-butyl N-[(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-1,4-dichlorobutan-2-yl]carbamate

• ChemBase编号: 163269
• 分子式: C15H31Cl2NO3Si
• 平均质量: 372.40304
• 单一同位素质量: 371.14502575
• SMILES: [C@@H]([C@@H](CCl)O[Si](C(C)(C)C)(C)C)(CCl)NC(=O)OC(C)(C)C
• Canonical SMILES: ClC[C@H]([C@@H](NC(=O)OC(C)(C)C)CCl)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C15H31Cl2NO3Si/c1-14(2,3)20-13(19)18-11(9-16)12(10-17)21-22(7,8)15(4,5)6/h11-12H,9-10H2,1-8H3,(H,18,19)/t11-,12+/m0/s1
• InChIKey: VOECCWQELBNMEF-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-1,4-dichlorobutan-2-yl]carbamate
• IUPAC传统名: tert-butyl N-[(2R,3S)-3-[(tert-butyldimethylsilyl)oxy]-1,4-dichlorobutan-2-yl]carbamate
• 别名: [(1R,2S)-3-Chloro-1-(chloromethyl)-2-[[(1,1-dimethylethyl)dimethylsilyl]oxy]propyl]carbamic Acid 1,1-Dimethylethyl Ester; 2S-t-Butyldimethylsilyloxy-3R-(t-Boc)-amino-1,4-dichlorobutane

登记号

• CAS号: 326480-00-6
• PubChem SID: 162257404
• PubChem CID: 11199585

理论计算性质

• Acid pKa: 12.773509
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3417
• LogD (pH = 7.4): 4.341698
• Log P: 4.3417
• 摩尔折射率: 88.9592 cm^3
• 极化性: 37.60022 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Solid