(2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 802770
• 分子式: C16H31NO5Si
• 平均质量: 345.50654
• 单一同位素质量: 345.19714963
• SMILES: N1([C@@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)O[Si](C(C)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H31NO5Si/c1-15(2,3)21-14(20)17-10-11(9-12(17)13(18)19)22-23(7,8)16(4,5)6/h11-12H,9-10H2,1-8H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: JUOLQJALRNXSKA-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(tert-butyldimethylsilyl)oxy]pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-(TERT-BUTOXYCARBONYL)-4-(TERT-BUTYLDIMETHYLSILYLOXY)PYRROLIDINE-2-CARBOXYLIC ACID

理论计算性质

• Acid pKa: 4.0223494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2323369
• LogD (pH = 7.4): -0.48101372
• Log P: 2.7215
• 摩尔折射率: 84.2254 cm^3
• 极化性: 35.57639 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%