2-[5-(2-methylpropanamido)-1H-indol-3-yl]-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}acetic acid

• ChemBase编号: 222826
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: c1(C(N2C3CC(C2)(CC(C3)(C)C)C)C(=O)O)c2c([nH]c1)ccc(NC(=O)C(C)C)c2
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cc(cc2)NC(=O)C(C)C)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C24H33N3O3/c1-14(2)21(28)26-15-6-7-19-17(8-15)18(11-25-19)20(22(29)30)27-13-24(5)10-16(27)9-23(3,4)12-24/h6-8,11,14,16,20,25H,9-10,12-13H2,1-5H3,(H,26,28)(H,29,30)
• InChIKey: YOFPIQPIAWDZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methylpropanamido)-1H-indol-3-yl]-2-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}acetic acid
• IUPAC传统名: [5-(2-methylpropanamido)-1H-indol-3-yl]({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl})acetic acid

登记号

• PubChem SID: 164278736
• PubChem CID: 45490503

理论计算性质

• Acid pKa: 1.4937012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6649221
• LogD (pH = 7.4): 1.6648581
• Log P: 1.6649437
• 摩尔折射率: 118.1565 cm^3
• 极化性: 46.767788 Å^3
• 极化表面积: 85.43 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