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

• ChemBase编号: 342719
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cc1cc(sc1)C(=O)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cc1csc(c1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C21H28N4O2S/c1-3-7-25-8-4-17-20(23-14-22-17)21(25)5-9-24(10-6-21)19(27)12-16-11-18(15(2)26)28-13-16/h11,13-14H,3-10,12H2,1-2H3,(H,22,23)
• InChIKey: XNHAMQDQMQFTCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.950746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9991595
• LogD (pH = 7.4): 0.55072504
• Log P: 1.2748793
• 摩尔折射率: 111.3801 cm^3
• 极化性: 42.448067 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.58
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5