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

• ChemBase编号: 737637
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC(C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)12-25-8-5-18-19(23-13-22-18)21(25)6-9-24(10-7-21)20(26)17-11-15(3)27-16(17)4/h11,13-14H,5-10,12H2,1-4H3,(H,22,23)
• InChIKey: HGYJHSFFUZVSHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77098304
• LogD (pH = 7.4): 0.7977479
• Log P: 1.728526
• 摩尔折射率: 107.3204 cm^3
• 极化性: 40.219364 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: 2.74
• LOG S: -4.24
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3