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

• ChemBase编号: 859226
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)C1OCCC1)CC3
• Canonical SMILES: O=C(N1CCC2(CC1)NCCc1c2nc[nH]1)C1CCCO1
• InChI: InChI=1S/C15H22N4O2/c20-14(12-2-1-9-21-12)19-7-4-15(5-8-19)13-11(3-6-18-15)16-10-17-13/h10,12,18H,1-9H2,(H,16,17)
• InChIKey: LIFCOAZNYFMNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(oxolane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(oxolane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(tetrahydrofuran-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.960203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2664876
• LogD (pH = 7.4): -1.7087697
• Log P: -0.8487355
• 摩尔折射率: 78.5379 cm^3
• 极化性: 30.425245 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.27
• LOG S: -1.54
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 1