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

• ChemBase编号: 478747
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc(o1)C1CCCCO1)nc[nH]2
• InChI: InChI=1S/C23H34N4O2/c1-2-11-27-12-8-19-22(25-17-24-19)23(27)9-13-26(14-10-23)16-18-6-7-21(29-18)20-5-3-4-15-28-20/h6-7,17,20H,2-5,8-16H2,1H3,(H,24,25)
• InChIKey: LEGIDITWKXSUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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: 12.955428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.176569
• LogD (pH = 7.4): 1.1487238
• Log P: 2.233747
• 摩尔折射率: 115.3546 cm^3
• 极化性: 44.534515 Å^3
• 极化表面积: 57.53 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: 2.21
• LOG S: -2.98
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 5