1-[1'-(furan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 825648
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cocc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cocc1)nc[nH]2
• InChI: InChI=1S/C18H24N4O2/c1-2-16(23)22-7-3-15-17(20-13-19-15)18(22)5-8-21(9-6-18)11-14-4-10-24-12-14/h4,10,12-13H,2-3,5-9,11H2,1H3,(H,19,20)
• InChIKey: HRXMBYJVHDQWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(furan-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(furan-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(3-furylmethyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9063468
• LogD (pH = 7.4): 0.048085477
• Log P: 0.6559347
• 摩尔折射率: 91.8458 cm^3
• 极化性: 35.136513 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.19
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3