(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,3-dihydro-1H-inden-5-yloxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21249
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc2c(cc1)CCC2
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc2c(c1)CCC2)OC(C)(C)C
• InChI: InChI=1S/C19H25NO5/c1-19(2,3)25-18(23)20-11-15(10-16(20)17(21)22)24-14-8-7-12-5-4-6-13(12)9-14/h7-9,15-16H,4-6,10-11H2,1-3H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: SEDQHCXTLUYVOX-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,3-dihydro-1H-inden-5-yloxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-(2,3-dihydro-1H-inden-5-yloxy)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687097
• PubChem SID: 160984556
• PubChem CID: 26192682

理论计算性质

• Acid pKa: 3.7092624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.590333
• LogD (pH = 7.4): 0.07847316
• Log P: 3.380191
• 摩尔折射率: 91.5184 cm^3
• 极化性: 35.788193 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 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