1-({3-[2-(4-bromophenoxy)acetyl]-2,6-dihydroxyphenyl}methyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 180927
• 分子式: C20H20BrNO6
• 平均质量: 450.2799
• 单一同位素质量: 449.04739937
• SMILES: c1(c(c(C(=O)COc2ccc(Br)cc2)ccc1O)O)CN1C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1Cc1c(O)ccc(c1O)C(=O)COc1ccc(cc1)Br
• InChI: InChI=1S/C20H20BrNO6/c21-12-3-5-13(6-4-12)28-11-18(24)14-7-8-17(23)15(19(14)25)10-22-9-1-2-16(22)20(26)27/h3-8,16,23,25H,1-2,9-11H2,(H,26,27)
• InChIKey: BWVUIVIHBCJXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[2-(4-bromophenoxy)acetyl]-2,6-dihydroxyphenyl}methyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-({3-[2-(4-bromophenoxy)acetyl]-2,6-dihydroxyphenyl}methyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164236837
• PubChem CID: 4594136

理论计算性质

• Acid pKa: 0.78939
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.1356761
• LogD (pH = 7.4): 0.35034546
• Log P: 1.1646717
• 摩尔折射率: 105.9211 cm^3
• 极化性: 40.79729 Å^3
• 极化表面积: 107.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: *-L-isomers
• 分类: Rare Derivatives of Natural Compounds