2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 728701
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)COc1c(nc(cc1)C)CC)CC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H29N5O2/c1-4-16-18(6-5-15(2)24-16)28-13-19(27)26-11-8-21(9-12-26)20-17(22-14-23-20)7-10-25(21)3/h5-6,14H,4,7-13H2,1-3H3,(H,22,23)
• InChIKey: CMGGBIZTIMKXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0189672
• LogD (pH = 7.4): -0.015374454
• Log P: 0.35318756
• 摩尔折射率: 107.708 cm^3
• 极化性: 41.50479 Å^3
• 极化表面积: 74.35 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: 1.64
• LOG S: -3.4
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4