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

• ChemBase编号: 513667
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1nocc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1nocc1)nc[nH]2
• InChI: InChI=1S/C17H21N5O3/c1-2-14(23)22-7-3-12-15(19-11-18-12)17(22)5-8-21(9-6-17)16(24)13-4-10-25-20-13/h4,10-11H,2-3,5-9H2,1H3,(H,18,19)
• InChIKey: NERFDMZKUYUWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1,2-oxazole-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'-(1,2-oxazole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(isoxazol-3-ylcarbonyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8318744
• LogD (pH = 7.4): -0.38941377
• Log P: -0.37731943
• 摩尔折射率: 90.7315 cm^3
• 极化性: 33.82265 Å^3
• 极化表面积: 95.33 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: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.77
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2