1'-(2-ethoxypyridine-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 417307
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c(nccc1)OCC)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-3-25-11-7-16-17(23-14-22-16)20(25)8-12-24(13-9-20)19(26)15-6-5-10-21-18(15)27-4-2/h5-6,10,14H,3-4,7-9,11-13H2,1-2H3,(H,22,23)
• InChIKey: GBLBKXPDPXEDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-ethoxypyridine-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-ethoxypyridine-3-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(2-ethoxypyridin-3-yl)carbonyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0379518
• LogD (pH = 7.4): 0.4282453
• Log P: 0.8775844
• 摩尔折射率: 104.8804 cm^3
• 极化性: 39.60843 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: 1.46
• LOG S: -3.14
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4