5-ethyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 842108
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc(o1)C1CCCCO1)nc[nH]2
• InChI: InChI=1S/C22H32N4O2/c1-2-26-11-8-18-21(24-16-23-18)22(26)9-12-25(13-10-22)15-17-6-7-20(28-17)19-5-3-4-14-27-19/h6-7,16,19H,2-5,8-15H2,1H3,(H,23,24)
• InChIKey: BPURHSPGUOJYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9824224
• LogD (pH = 7.4): 0.59581715
• Log P: 1.7112247
• 摩尔折射率: 110.8306 cm^3
• 极化性: 42.693275 Å^3
• 极化表面积: 57.53 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: 1.68
• LOG S: -2.43
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 4