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

• ChemBase编号: 518624
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: n1(nnnc1C)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cn1nnnc1C)nc[nH]2
• InChI: InChI=1S/C18H28N8O/c1-3-4-8-25-9-5-15-17(20-13-19-15)18(25)6-10-24(11-7-18)16(27)12-26-14(2)21-22-23-26/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: XYSDYVOFNOVUSF-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-(5-methyl-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-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• 别名: 5-butyl-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: 12.955418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8449519
• LogD (pH = 7.4): -1.2784178
• Log P: -0.4083153
• 摩尔折射率: 115.3827 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.38
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5