8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate

• ChemBase编号: 189736
• 分子式: C17H20N2O2
• 平均质量: 284.3529
• 单一同位素质量: 284.15247789
• SMILES: c1(C(=O)OC2CC3N(C(C2)CC3)C)c[nH]c2c1cccc2
• Canonical SMILES: CN1C2CCC1CC(C2)OC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3
• InChIKey: ZNRGQMMCGHDTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate
• IUPAC传统名: 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate

登记号

• PubChem SID: 164245646
• PubChem CID: 5595

理论计算性质

• Acid pKa: 12.182885
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.70924056
• LogD (pH = 7.4): 0.69646686
• Log P: 2.6276226
• 摩尔折射率: 81.5023 cm^3
• 极化性: 32.93648 Å^3
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds