1-[1'-(2-ethylpyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 659681
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(ncc1)CC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccnc(c1)CC)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-3-16-12-15(4-8-22-16)20(28)25-10-6-21(7-11-25)19-17(23-14-24-19)5-9-26(21)18(27)13-29-2/h4,8,12,14H,3,5-7,9-11,13H2,1-2H3,(H,23,24)
• InChIKey: BOKHXVQSYNBJQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-ethylpyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(2-ethylpyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(2-ethylisonicotinoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

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): -0.8527982
• LogD (pH = 7.4): -0.4003615
• Log P: -0.38813895
• 摩尔折射率: 108.5495 cm^3
• 极化性: 41.171654 Å^3
• 极化表面积: 91.42 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: 1
• Log P: -0.22
• LOG S: -3.22
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 4