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

• ChemBase编号: 501993
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1sc(cc1)C(=O)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)C(=O)C)nc[nH]2
• InChI: InChI=1S/C19H24N4O2S/c1-3-23-9-6-14-17(21-12-20-14)19(23)7-10-22(11-8-19)18(25)16-5-4-15(26-16)13(2)24/h4-5,12H,3,6-11H2,1-2H3,(H,20,21)
• InChIKey: YETDRUOYVVYJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4049557
• LogD (pH = 7.4): 0.7494638
• Log P: 0.90463096
• 摩尔折射率: 102.5888 cm^3
• 极化性: 38.58334 Å^3
• 极化表面积: 69.3 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3