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

• ChemBase编号: 527537
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)Cc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)Cc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c1-13(23)22-7-4-15-17(20-12-19-15)18(22)5-8-21(9-6-18)16(24)11-14-3-2-10-25-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
• InChIKey: SUGCKAVMCVBBGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38976088
• LogD (pH = 7.4): 0.052701313
• Log P: 0.064795755
• 摩尔折射率: 95.9759 cm^3
• 极化性: 36.641563 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2