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

• ChemBase编号: 352761
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C1COCC1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1COCC1)nc[nH]2
• InChI: InChI=1S/C18H26N4O3/c1-2-15(23)22-7-3-14-16(20-12-19-14)18(22)5-8-21(9-6-18)17(24)13-4-10-25-11-13/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: UTSSBQWJGGNKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(oxolane-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'-(oxolane-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 5-propionyl-1'-(tetrahydrofuran-3-ylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3041002
• LogD (pH = 7.4): -0.8616394
• Log P: -0.849545
• 摩尔折射率: 92.9867 cm^3
• 极化性: 35.73224 Å^3
• 极化表面积: 78.53 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: -0.25
• LOG S: -2.82
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 2