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

• ChemBase编号: 552583
• 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)C)CCN(C(=O)c1c(nns1)CC)CC2
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C17H22N6O2S/c1-3-12-14(26-21-20-12)16(25)22-8-5-17(6-9-22)15-13(18-10-19-15)4-7-23(17)11(2)24/h10H,3-9H2,1-2H3,(H,18,19)
• InChIKey: LABOCFUJFZYTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72972476
• LogD (pH = 7.4): -0.28726238
• Log P: -0.27516794
• 摩尔折射率: 98.3351 cm^3
• 极化性: 36.55731 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