2-[6-bromo-1-(carboxymethyl)-1H-indol-3-yl]-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}acetic acid

• ChemBase编号: 223050
• 分子式: C22H27BrN2O4
• 平均质量: 463.36478
• 单一同位素质量: 462.11541935
• SMILES: c1(cn(c2c1ccc(c2)Br)CC(=O)O)C(N1C2CC(C1)(CC(C2)(C)C)C)C(=O)O
• Canonical SMILES: OC(=O)Cn1cc(c2c1cc(Br)cc2)C(N1CC2(CC1CC(C2)(C)C)C)C(=O)O
• InChI: InChI=1S/C22H27BrN2O4/c1-21(2)7-14-8-22(3,11-21)12-25(14)19(20(28)29)16-9-24(10-18(26)27)17-6-13(23)4-5-15(16)17/h4-6,9,14,19H,7-8,10-12H2,1-3H3,(H,26,27)(H,28,29)
• InChIKey: NEPXIQVITSBKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-bromo-1-(carboxymethyl)-1H-indol-3-yl]-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}acetic acid
• IUPAC传统名: [6-bromo-1-(carboxymethyl)indol-3-yl]({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl})acetic acid

登记号

• PubChem SID: 164278960
• PubChem CID: 45490659

理论计算性质

• Acid pKa: 1.0220408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4623556
• LogD (pH = 7.4): -1.7563343
• Log P: 1.6019009
• 摩尔折射率: 112.6962 cm^3
• 极化性: 45.144676 Å^3
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds