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

• ChemBase编号: 495461
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C(=O)CC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2
• InChI: InChI=1S/C20H26N4O3/c1-4-17(25)24-8-5-16-18(22-12-21-16)20(24)6-9-23(10-7-20)19(26)15-11-13(2)27-14(15)3/h11-12H,4-10H2,1-3H3,(H,21,22)
• InChIKey: WQOTZIQTEPAKTL-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]propan-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]propan-1-one
• 别名: 1'-(2,5-dimethyl-3-furoyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04290198
• LogD (pH = 7.4): 0.39955866
• Log P: 0.411653
• 摩尔折射率: 102.4743 cm^3
• 极化性: 38.176502 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: 1.4
• LOG S: -3.1
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 2