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

• ChemBase编号: 398413
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cnc(C#N)cc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(nc1)C#N)nc[nH]2
• InChI: InChI=1S/C20H22N6O3/c1-29-12-17(27)26-7-4-16-18(24-13-23-16)20(26)5-8-25(9-6-20)19(28)14-2-3-15(10-21)22-11-14/h2-3,11,13H,4-9,12H2,1H3,(H,23,24)
• InChIKey: XQEZAMOFQMUGMT-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}pyridine-2-carbonitrile
• IUPAC传统名: 5-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyridine-2-carbonitrile
• 别名: 5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4326383
• LogD (pH = 7.4): -0.990192
• Log P: -0.97809845
• 摩尔折射率: 104.6807 cm^3
• 极化性: 39.439224 Å^3
• 极化表面积: 115.21 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: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -2.69
• 极化表面积: 115.21 Å^2
• 可自由旋转的化学键: 3