2-(1H-indol-3-yl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one

• ChemBase编号: 218496
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1CC2(CC1CC(C2)(C)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H26N2O/c1-19(2)9-15-10-20(3,12-19)13-22(15)18(23)8-14-11-21-17-7-5-4-6-16(14)17/h4-7,11,15,21H,8-10,12-13H2,1-3H3
• InChIKey: ZZVHFDYCBPKARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethan-1-one
• IUPAC传统名: 2-(1H-indol-3-yl)-1-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}ethanone

登记号

• PubChem SID: 164274406
• PubChem CID: 11162694

理论计算性质

• Acid pKa: 16.057806
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.5613742
• LogD (pH = 7.4): 3.5613744
• Log P: 3.5613744
• 摩尔折射率: 92.6427 cm^3
• 极化性: 37.424473 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds