1-[1'-(4,6-dimethylpyridine-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one

• ChemBase编号: 617064
• 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)c1c(cc(nc1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1C)C)nc[nH]2
• InChI: InChI=1S/C21H27N5O3/c1-14-10-15(2)22-11-16(14)20(28)25-8-5-21(6-9-25)19-17(23-13-24-19)4-7-26(21)18(27)12-29-3/h10-11,13H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: ACHSFGXMOLXBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4,6-dimethylpyridine-3-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'-(4,6-dimethylpyridine-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(4,6-dimethylpyridin-3-yl)carbonyl]-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): -1.2540065
• LogD (pH = 7.4): -0.591118
• Log P: -0.5752534
• 摩尔折射率: 108.9638 cm^3
• 极化性: 41.097416 Å^3
• 极化表面积: 91.42 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: -0.2
• LOG S: -3.24
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 3