ethyl 1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-carboxylate

• ChemBase编号: 410903
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)OCC)CC3
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C13H20N4O2/c1-2-19-12(18)17-7-4-13(5-8-17)11-10(3-6-16-13)14-9-15-11/h9,16H,2-8H2,1H3,(H,14,15)
• InChIKey: PWOLHKBLRDXCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-carboxylate
• IUPAC传统名: ethyl 1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-carboxylate
• 别名: ethyl 1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 12.960203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7339208
• LogD (pH = 7.4): -1.1762035
• Log P: -0.31626862
• 摩尔折射率: 71.1704 cm^3
• 极化性: 27.475075 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: -0.01
• LOG S: -1.42
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 2