1-[(tert-butoxy)carbonyl]-2-(diphenylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 152130
• 分子式: C23H27NO4
• 平均质量: 381.46478
• 单一同位素质量: 381.19400835
• SMILES: CC(C)(C)OC(=O)N1CCCC1(C(c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCC1(C(=O)O)C(c1ccccc1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C23H27NO4/c1-22(2,3)28-21(27)24-16-10-15-23(24,20(25)26)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,25,26)
• InChIKey: RUBYLACKGJPIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(tert-butoxy)carbonyl]-2-(diphenylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-(tert-butoxycarbonyl)-2-(diphenylmethyl)pyrrolidine-2-carboxylic acid
• 别名: 1-Boc-2-(二苯甲基)-吡咯烷-2-羧酸; Boc-α-(二苯基甲基)-DL-脯氨酸; Boc-α-(二苯甲基)-DL-脯氨酸; Boc-α-(二苯甲基)-DL-Pro-OH; 1-Boc-2-(diphenylmethyl)-2-pyrrolidinecarboxylic acid; Boc-α-(benzhydryl)-DL-proline; Boc-α-(diphenylmethyl)-DL-proline; Boc-α-(diphenylmethyl)-DL-Pro-OH

登记号

• CAS号: 351002-64-7
• MDL号: MFCD03095511
• PubChem SID: 162246275; 24858611
• PubChem CID: 5047020

理论计算性质

• Acid pKa: 4.04831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3107617
• LogD (pH = 7.4): 1.6432124
• Log P: 4.7739205
• 摩尔折射率: 106.9583 cm^3
• 极化性: 41.857834 Å^3
• 极化表面积: 66.84 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

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥90% (HPLC)
• 级别: technical
• Empirical Formula (Hill Notation): C23H27NO4

详细说明

Sigma Aldrich - 30763

包装
500 mg in poly bottle