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

• ChemBase编号: 21266
• 分子式: C22H30ClNO5
• 平均质量: 423.9303
• 单一同位素质量: 423.18125075
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)Cl)C1CCCCC1
• Canonical SMILES: Clc1ccc(c(c1)C1CCCCC1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H30ClNO5/c1-22(2,3)29-21(27)24-13-16(12-18(24)20(25)26)28-19-10-9-15(23)11-17(19)14-7-5-4-6-8-14/h9-11,14,16,18H,4-8,12-13H2,1-3H3,(H,25,26)/t16-,18-/m0/s1
• InChIKey: BDYJGGSJTQZJEK-WMZOPIPTSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687074
• PubChem SID: 160984573
• PubChem CID: 26192709

理论计算性质

• Acid pKa: 3.7702978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3606522
• LogD (pH = 7.4): 1.8157681
• Log P: 5.0915394
• 摩尔折射率: 109.6336 cm^3
• 极化性: 43.266285 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false