5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrazin-2-ol

• ChemBase编号: 820925
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1ncc(nc1)O)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnc(cn1)O)nc[nH]2)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)11-25-6-3-14-17(23-12-22-14)19(25)4-7-24(8-5-19)18(27)15-9-21-16(26)10-20-15/h9-10,12-13H,3-8,11H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: WAZQENXPZAQTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrazin-2-ol
• IUPAC传统名: 5-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}pyrazin-2-ol
• 别名: 5-[(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.711177
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.040413
• LogD (pH = 7.4): -0.47395656
• Log P: 0.28231242
• 摩尔折射率: 102.1162 cm^3
• 极化性: 38.670147 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.31
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3