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

• ChemBase编号: 21261
• 分子式: C20H29NO5
• 平均质量: 363.44796
• 单一同位素质量: 363.20457303
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(c(cc1)C(C)C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)C(C)C)OC(C)(C)C
• InChI: InChI=1S/C20H29NO5/c1-12(2)16-8-7-14(9-13(16)3)25-15-10-17(18(22)23)21(11-15)19(24)26-20(4,5)6/h7-9,12,15,17H,10-11H2,1-6H3,(H,22,23)/t15-,17-/m0/s1
• InChIKey: UERJDTRFIXOEOP-RDJZCZTQSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687117
• PubChem SID: 160984568
• PubChem CID: 26192700

理论计算性质

• Acid pKa: 3.7977874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4266036
• LogD (pH = 7.4): 0.86753887
• Log P: 4.130936
• 摩尔折射率: 97.8692 cm^3
• 极化性: 38.341263 Å^3
• 极化表面积: 76.07 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