(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(3-methyl-4-nitrophenoxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21258
• 分子式: C17H22N2O7
• 平均质量: 366.36578
• 单一同位素质量: 366.14270105
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c([N+](=O)[O-])cc1)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C17H22N2O7/c1-10-7-11(5-6-13(10)19(23)24)25-12-8-14(15(20)21)18(9-12)16(22)26-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
• InChIKey: QGAPUQFZYDJZGV-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(3-methyl-4-nitrophenoxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(3-methyl-4-nitrophenoxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(3-methyl-4-nitrophenoxy)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687128
• PubChem SID: 160984565
• PubChem CID: 26192695

理论计算性质

• Acid pKa: 3.3740776
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7135701
• LogD (pH = 7.4): -0.5834119
• Log P: 2.8259113
• 摩尔折射率: 91.0031 cm^3
• 极化性: 34.902386 Å^3
• 极化表面积: 121.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false