5-cyclopropanecarbonyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 754204
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(C(=O)N2CCC3(N(C(=O)C4CC4)CCc4c3nc[nH]4)CC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-13-11-16(14(2)28-13)20(27)24-9-6-21(7-10-24)18-17(22-12-23-18)5-8-25(21)19(26)15-3-4-15/h11-12,15H,3-10H2,1-2H3,(H,22,23)
• InChIKey: WPVGDDORHQAMSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(2,5-dimethylfuran-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(2,5-dimethyl-3-furoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.036359824
• LogD (pH = 7.4): 0.47881913
• Log P: 0.4909134
• 摩尔折射率: 105.2466 cm^3
• 极化性: 39.292442 Å^3
• 极化表面积: 82.44 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: 1
• Log P: 1.24
• LOG S: -3.05
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2