(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2,4-dichloro-3,5-dimethylphenoxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21267
• 分子式: C18H23Cl2NO5
• 平均质量: 404.28492
• 单一同位素质量: 403.0953282
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(c(c(c(c1)C)Cl)C)Cl
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1cc(C)c(c(c1Cl)C)Cl)OC(C)(C)C
• InChI: InChI=1S/C18H23Cl2NO5/c1-9-6-13(15(20)10(2)14(9)19)25-11-7-12(16(22)23)21(8-11)17(24)26-18(3,4)5/h6,11-12H,7-8H2,1-5H3,(H,22,23)/t11-,12-/m0/s1
• InChIKey: LZCWRXZVVFDWTF-RYUDHWBXSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687089
• PubChem SID: 160984574
• PubChem CID: 26192711

理论计算性质

• Acid pKa: 3.7735631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.879705
• LogD (pH = 7.4): 1.3331137
• Log P: 4.6074376
• 摩尔折射率: 98.3292 cm^3
• 极化性: 38.538563 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