2-{1-azabicyclo[3.2.1]octan-5-yloxy}pyridine-3-carboxamide

• ChemBase编号: 527314
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(c(C(=O)N)cccn1)OC12CN(CC1)CCC2
• Canonical SMILES: NC(=O)c1cccnc1OC12CCCN(C2)CC1
• InChI: InChI=1S/C13H17N3O2/c14-11(17)10-3-1-6-15-12(10)18-13-4-2-7-16(9-13)8-5-13/h1,3,6H,2,4-5,7-9H2,(H2,14,17)
• InChIKey: ZRTNCLALFWESCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-azabicyclo[3.2.1]octan-5-yloxy}pyridine-3-carboxamide
• IUPAC传统名: 2-{1-azabicyclo[3.2.1]octan-5-yloxy}pyridine-3-carboxamide
• 别名: 2-(1-azabicyclo[3.2.1]oct-5-yloxy)nicotinamide

理论计算性质

JChem

• Acid pKa: 12.616978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.956095
• LogD (pH = 7.4): -1.4765353
• Log P: 0.3394125
• 摩尔折射率: 67.7725 cm^3
• 极化性: 25.921022 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.89
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 3