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

• ChemBase编号: 47473
• 分子式: C21H31NO5
• 平均质量: 377.47454
• 单一同位素质量: 377.2202231
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C)C(C)(C)C
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1C)C(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H31NO5/c1-13-10-14(20(2,3)4)8-9-17(13)26-15-11-16(18(23)24)22(12-15)19(25)27-21(5,6)7/h8-10,15-16H,11-12H2,1-7H3,(H,23,24)/t15-,16-/m0/s1
• InChIKey: ZDYUHLGPGXKXBH-HOTGVXAUSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13561331
• PubChem SID: 162052236
• PubChem CID: 56831365

理论计算性质

• Acid pKa: 3.7982082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7270572
• LogD (pH = 7.4): 1.1677788
• Log P: 4.4309835
• 摩尔折射率: 102.3443 cm^3
• 极化性: 40.17713 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