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

• ChemBase编号: 772357
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cnnn1)nc[nH]2
• InChI: InChI=1S/C17H26N8O/c1-2-3-7-24-8-4-14-16(19-12-18-14)17(24)5-9-23(10-6-17)15(26)11-25-13-20-21-22-25/h12-13H,2-11H2,1H3,(H,18,19)
• InChIKey: QKWSOZUNAFMWAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9680164
• LogD (pH = 7.4): -1.4014825
• Log P: -0.53138006
• 摩尔折射率: 110.942 cm^3
• 极化性: 36.98328 Å^3
• 极化表面积: 95.83 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: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.52
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5