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

• ChemBase编号: 687588
• 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)c1oncc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccno1)nc[nH]2
• InChI: InChI=1S/C17H21N5O3/c1-2-14(23)22-8-4-12-15(19-11-18-12)17(22)5-9-21(10-6-17)16(24)13-3-7-20-25-13/h3,7,11H,2,4-6,8-10H2,1H3,(H,18,19)
• InChIKey: VHGLRUXHHKJQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(1,2-oxazole-5-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-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(isoxazol-5-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): -1.2977237
• LogD (pH = 7.4): -0.855263
• Log P: -0.8431686
• 摩尔折射率: 90.981 cm^3
• 极化性: 33.82241 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: -1.65
• LOG S: -1.6
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 2