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

• ChemBase编号: 21241
• 分子式: C24H37NO5
• 平均质量: 419.55428
• 单一同位素质量: 419.26717329
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(CC(C)(C)C)(C)C)cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H37NO5/c1-22(2,3)15-24(7,8)16-9-11-17(12-10-16)29-18-13-19(20(26)27)25(14-18)21(28)30-23(4,5)6/h9-12,18-19H,13-15H2,1-8H3,(H,26,27)/t18-,19-/m0/s1
• InChIKey: BFMHUIHQVXSNRF-OALUTQOASA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08687143
• PubChem SID: 160984548
• PubChem CID: 26192664

理论计算性质

• Acid pKa: 3.7105477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.605149
• LogD (pH = 7.4): 2.0925722
• Log P: 5.3937654
• 摩尔折射率: 115.5288 cm^3
• 极化性: 45.76431 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 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