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

• ChemBase编号: 846141
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1c[nH]c(=O)cc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(=O)[nH]c1)nc[nH]2
• InChI: InChI=1S/C19H23N5O4/c1-28-11-16(26)24-7-4-14-17(22-12-21-14)19(24)5-8-23(9-6-19)18(27)13-2-3-15(25)20-10-13/h2-3,10,12H,4-9,11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: ZVFZMQCNSWAHMC-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}-1,2-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}-1H-pyridin-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}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.579736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.635829
• LogD (pH = 7.4): -2.193629
• Log P: -2.1812854
• 摩尔折射率: 102.2183 cm^3
• 极化性: 38.34152 Å^3
• 极化表面积: 107.63 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: 2
• Log P: -1.86
• LOG S: -1.73
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 3