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

• ChemBase编号: 460786
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c12C3(NCCc2[nH]cn1)CCN(Cc1occc1)CC3
• Canonical SMILES: c1coc(c1)CN1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C15H20N4O/c1-2-12(20-9-1)10-19-7-4-15(5-8-19)14-13(3-6-18-15)16-11-17-14/h1-2,9,11,18H,3-8,10H2,(H,16,17)
• InChIKey: LFFWLEPHCDQIKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(furan-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(furan-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2-furylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.960226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5270708
• LogD (pH = 7.4): -1.1100358
• Log P: 0.26545772
• 摩尔折射率: 77.5305 cm^3
• 极化性: 29.843657 Å^3
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -0.33
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 2