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

• ChemBase编号: 858432
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2
• InChI: InChI=1S/C19H26N4O2/c1-4-23-8-5-16-17(21-12-20-16)19(23)6-9-22(10-7-19)18(24)15-11-13(2)25-14(15)3/h11-12H,4-10H2,1-3H3,(H,20,21)
• InChIKey: BRDDUPQWWLRPQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2,5-dimethylfuran-3-carbonyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2,5-dimethylfuran-3-carbonyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(2,5-dimethyl-3-furoyl)-5-ethyl-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): -1.091901
• LogD (pH = 7.4): 0.3799448
• Log P: 0.8410308
• 摩尔折射率: 98.3248 cm^3
• 极化性: 36.54316 Å^3
• 极化表面积: 65.37 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: 1.86
• LOG S: -3.29
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 2