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

• ChemBase编号: 850909
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)COC)CC2)c(oc(c1)C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2
• InChI: InChI=1S/C20H26N4O4/c1-13-10-15(14(2)28-13)19(26)23-8-5-20(6-9-23)18-16(21-12-22-18)4-7-24(20)17(25)11-27-3/h10,12H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: PFSPYOCWPAZFIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91754377
• LogD (pH = 7.4): -0.47509792
• Log P: -0.46300438
• 摩尔折射率: 104.3008 cm^3
• 极化性: 38.904007 Å^3
• 极化表面积: 91.67 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.67
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3