(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 21239
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(c2ccccc2)(C)C)cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(c1ccccc1)(C)C)OC(C)(C)C
• InChI: InChI=1S/C25H31NO5/c1-24(2,3)31-23(29)26-16-20(15-21(26)22(27)28)30-19-13-11-18(12-14-19)25(4,5)17-9-7-6-8-10-17/h6-14,20-21H,15-16H2,1-5H3,(H,27,28)/t20-,21-/m0/s1
• InChIKey: JIEIUPKKJXVEFA-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[4-(1-methyl-1-phenylethyl)phenoxy]-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687132
• PubChem SID: 160984546
• PubChem CID: 26192660

理论计算性质

• Acid pKa: 3.6926765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.245484
• LogD (pH = 7.4): 1.7429569
• Log P: 5.051366
• 摩尔折射率: 127.8925 cm^3
• 极化性: 46.14405 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false