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

• ChemBase编号: 397737
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(nns1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1snnc1C)nc[nH]2
• InChI: InChI=1S/C17H22N6O2S/c1-3-13(24)23-7-4-12-15(19-10-18-12)17(23)5-8-22(9-6-17)16(25)14-11(2)20-21-26-14/h10H,3-9H2,1-2H3,(H,18,19)
• InChIKey: PXNQHEZAKZLZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-methyl-1,2,3-thiadiazole-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'-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72972304
• LogD (pH = 7.4): -0.2872623
• Log P: -0.27516794
• 摩尔折射率: 98.3351 cm^3
• 极化性: 36.557297 Å^3
• 极化表面积: 95.08 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: -0.29
• LOG S: -2.98
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2