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

• ChemBase编号: 823526
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cc1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C20H26N4O2S/c1-3-24-7-4-16-19(22-13-21-16)20(24)5-8-23(9-6-20)18(26)11-15-10-17(14(2)25)27-12-15/h10,12-13H,3-9,11H2,1-2H3,(H,21,22)
• InChIKey: PCDNKEFRZKXEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2373409
• LogD (pH = 7.4): 0.2518202
• Log P: 0.7523569
• 摩尔折射率: 106.8561 cm^3
• 极化性: 40.61128 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4