1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 715701
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)CSC(C)C)CC2
• Canonical SMILES: CC(SCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H28N4O2S/c1-13(2)26-11-16(24)22-9-6-19(7-10-22)17-15(20-12-21-17)5-8-23(19)18(25)14-3-4-14/h12-14H,3-11H2,1-2H3,(H,20,21)
• InChIKey: GOXUODUKDBUYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(isopropylsulfanyl)ethanone
• 别名: 5-(cyclopropylcarbonyl)-1'-[(isopropylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17778106
• LogD (pH = 7.4): 0.2646782
• Log P: 0.27677247
• 摩尔折射率: 103.5093 cm^3
• 极化性: 39.91805 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4