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

• ChemBase编号: 21246
• 分子式: C18H25NO6
• 平均质量: 351.3942
• 单一同位素质量: 351.16818753
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO6/c1-11-6-7-14(15(8-11)23-5)24-12-9-13(16(20)21)19(10-12)17(22)25-18(2,3)4/h6-8,12-13H,9-10H2,1-5H3,(H,20,21)/t12-,13-/m0/s1
• InChIKey: APDSXNZNGSBTGB-STQMWFEESA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687123
• PubChem SID: 160984553
• PubChem CID: 26192676

理论计算性质

• Acid pKa: 3.5914927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8246924
• LogD (pH = 7.4): -0.61773354
• Log P: 2.7282557
• 摩尔折射率: 90.1416 cm^3
• 极化性: 35.462 Å^3
• 极化表面积: 85.3 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