N-{1-azabicyclo[2.2.2]octan-3-yl}-3,5-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 568645
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)NC1CN2CCC1CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)C(=O)NC1CN2CCC1CC2
• InChI: InChI=1S/C18H23N3O/c1-11-3-4-15-14(9-11)12(2)17(19-15)18(22)20-16-10-21-7-5-13(16)6-8-21/h3-4,9,13,16,19H,5-8,10H2,1-2H3,(H,20,22)
• InChIKey: IYPSFBMEUPHEBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-azabicyclo[2.2.2]octan-3-yl}-3,5-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-{1-azabicyclo[2.2.2]octan-3-yl}-3,5-dimethyl-1H-indole-2-carboxamide
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-3,5-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.780316
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.10153381
• LogD (pH = 7.4): 1.8510274
• Log P: 2.468817
• 摩尔折射率: 89.0498 cm^3
• 极化性: 34.879005 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.75
• LOG S: -3.72
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 2