5-butyl-1'-(5-methylpyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 700359
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ncc(nc1)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-3-4-8-26-9-5-16-18(24-14-23-16)20(26)6-10-25(11-7-20)19(27)17-13-21-15(2)12-22-17/h12-14H,3-11H2,1-2H3,(H,23,24)
• InChIKey: LZYCOPIFWSCRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(5-methylpyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-methylpyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-[(5-methylpyrazin-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.999949
• LogD (pH = 7.4): -0.4400035
• Log P: 0.35062933
• 摩尔折射率: 104.5427 cm^3
• 极化性: 39.801468 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.83
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4