2,6-dimethylphenyl (2R,3S)-3-[(4S,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-1,3-oxazolidin-4-yl]-3-hydroxy-2-methylpropanoate

• ChemBase编号: 161461
• 分子式: C32H49NO5Si
• 平均质量: 555.82066
• 单一同位素质量: 555.33800021
• SMILES: [C@]1(N(CO[C@H]1C(C)C)Cc1ccccc1)(CO[Si](C(C)(C)C)(C)C)[C@H]([C@H](C(=O)Oc1c(cccc1C)C)C)O
• Canonical SMILES: O=C([C@@H]([C@@H]([C@]1(CO[Si](C(C)(C)C)(C)C)N(CO[C@H]1C(C)C)Cc1ccccc1)O)C)Oc1c(C)cccc1C
• InChI: InChI=1S/C32H49NO5Si/c1-22(2)29-32(20-37-39(9,10)31(6,7)8,33(21-36-29)19-26-17-12-11-13-18-26)28(34)25(5)30(35)38-27-23(3)15-14-16-24(27)4/h11-18,22,25,28-29,34H,19-21H2,1-10H3/t25-,28+,29+,32+/m1/s1
• InChIKey: VVDXXAUDVUNJDX-MKYSJVDASA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethylphenyl (2R,3S)-3-[(4S,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-(propan-2-yl)-1,3-oxazolidin-4-yl]-3-hydroxy-2-methylpropanoate
• IUPAC传统名: 2,6-dimethylphenyl (2R,3S)-3-[(4S,5S)-3-benzyl-4-{[(tert-butyldimethylsilyl)oxy]methyl}-5-isopropyl-1,3-oxazolidin-4-yl]-3-hydroxy-2-methylpropanoate
• 别名: 3-[(4S,5S)-N-Benzyl-4-(t-butyldimethylsilyloxymethyl)-5-isopropyloxazoladin-4-yl]-(2R,3S)-3-hydroxy-2-methylpropionic Acid, 2,6-Dimethylphenyl Ester

登记号

• PubChem SID: 162255596
• PubChem CID: 10918706

理论计算性质

• Acid pKa: 13.742404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 7.0800943
• LogD (pH = 7.4): 7.42367
• Log P: 7.4304
• 摩尔折射率: 153.5494 cm^3
• 极化性: 63.079468 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol
• 外观: Yellow Oil