1-[5-(2-methylpropyl)-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: 856072
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1nnnc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cn1cnnn1)nc[nH]2)C
• InChI: InChI=1S/C17H26N8O/c1-13(2)9-24-6-3-14-16(19-11-18-14)17(24)4-7-23(8-5-17)15(26)10-25-12-20-21-22-25/h11-13H,3-10H2,1-2H3,(H,18,19)
• InChIKey: LLVYJEVJJYCMLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-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-(2-methylpropyl)-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-isobutyl-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: 12.955417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1649106
• LogD (pH = 7.4): -1.5957105
• Log P: -0.61097586
• 摩尔折射率: 110.8126 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4