2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 558821
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c(C(=O)NC)cccn1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncccc1C(=O)NC)nc[nH]2
• InChI: InChI=1S/C20H26N6O3/c1-21-19(28)14-4-3-8-22-18(14)25-10-6-20(7-11-25)17-15(23-13-24-17)5-9-26(20)16(27)12-29-2/h3-4,8,13H,5-7,9-12H2,1-2H3,(H,21,28)(H,23,24)
• InChIKey: CZFRXKOFVJSNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.3425
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.342255
• LogD (pH = 7.4): -0.75553054
• Log P: -0.74121964
• 摩尔折射率: 109.1765 cm^3
• 极化性: 40.569542 Å^3
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -2.96
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4