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

• ChemBase编号: 467734
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1oc(cc1)OC)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)OC)nc[nH]2
• InChI: InChI=1S/C20H28N4O3/c1-3-4-10-24-11-7-15-18(22-14-21-15)20(24)8-12-23(13-9-20)19(25)16-5-6-17(26-2)27-16/h5-6,14H,3-4,7-13H2,1-2H3,(H,21,22)
• InChIKey: IADZOFPYIROIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(5-methoxyfuran-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(5-methoxyfuran-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(5-methoxy-2-furoyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0806494
• LogD (pH = 7.4): 0.47835976
• Log P: 1.2606201
• 摩尔折射率: 102.7444 cm^3
• 极化性: 39.232815 Å^3
• 极化表面积: 74.6 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5