(3S,4R)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 761326
• 分子式: C21H33NO4
• 平均质量: 363.49102
• 单一同位素质量: 363.24095854
• SMILES: N1(C(=O)c2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C21H33NO4/c1-19(2,3)14-10-13(11-15(17(14)24)20(4,5)6)18(25)22-9-8-21(7,26)16(23)12-22/h10-11,16,23-24,26H,8-9,12H2,1-7H3/t16-,21+/m0/s1
• InChIKey: GOVXIVVDSPTABG-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(3,5-di-tert-butyl-4-hydroxybenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 9.734613
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9661016
• LogD (pH = 7.4): 2.964134
• Log P: 2.9661272
• 摩尔折射率: 103.7021 cm^3
• 极化性: 39.902935 Å^3
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.83
• LOG S: -3.69
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 3