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

• ChemBase编号: 551466
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C18H26N4O2S/c1-25-11-15(23)21-9-6-18(7-10-21)16-14(19-12-20-16)5-8-22(18)17(24)13-3-2-4-13/h12-13H,2-11H2,1H3,(H,19,20)
• InChIKey: XDCMFFQKIHFHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(methylsulfanyl)ethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-[(methylthio)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): -0.29904002
• LogD (pH = 7.4): 0.1434198
• Log P: 0.15551409
• 摩尔折射率: 98.8445 cm^3
• 极化性: 38.07984 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3