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

• ChemBase编号: 383024
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)Cn1nnnc1C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)Cn1nnnc1C)nc[nH]2)C
• InChI: InChI=1S/C18H28N8O/c1-13(2)10-25-7-4-15-17(20-12-19-15)18(25)5-8-24(9-6-18)16(27)11-26-14(3)21-22-23-26/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: KHEYWCCTUUYAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]ethanone
• 别名: 5-isobutyl-1'-[(5-methyl-1H-tetrazol-1-yl)acetyl]-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): -3.0418463
• LogD (pH = 7.4): -1.4726458
• Log P: -0.48791113
• 摩尔折射率: 115.2533 cm^3
• 极化性: 38.739613 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: 0.37
• LOG S: -2.23
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4