5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 409303
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cn(c(=O)cc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)n(c1)C)nc[nH]2
• InChI: InChI=1S/C20H25N5O4/c1-23-11-14(3-4-16(23)26)19(28)24-9-6-20(7-10-24)18-15(21-13-22-18)5-8-25(20)17(27)12-29-2/h3-4,11,13H,5-10,12H2,1-2H3,(H,21,22)
• InChIKey: JZVFVWWEZJLSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpyridin-2-one
• 别名: 5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4121501
• LogD (pH = 7.4): -1.969703
• Log P: -1.9576094
• 摩尔折射率: 107.115 cm^3
• 极化性: 40.171577 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: -1.51
• LOG S: -2.13
• 极化表面积: 100.53 Å^2
• 可自由旋转的化学键: 3