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

• ChemBase编号: 21236
• 分子式: C19H27NO6
• 平均质量: 365.42078
• 单一同位素质量: 365.18383759
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H27NO6/c1-5-10-24-13-6-8-14(9-7-13)25-15-11-16(17(21)22)20(12-15)18(23)26-19(2,3)4/h6-9,15-16H,5,10-12H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: QNSMXNTWKUQCSH-HOTGVXAUSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687138
• PubChem SID: 160984543
• PubChem CID: 26192655

理论计算性质

• Acid pKa: 3.5217328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1233934
• LogD (pH = 7.4): -0.2746158
• Log P: 3.0941648
• 摩尔折射率: 94.373 cm^3
• 极化性: 37.364677 Å^3
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 8
• 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