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

• ChemBase编号: 501860
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C(SC)C)CC2
• Canonical SMILES: CSC(C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H28N4O2S/c1-13(26-2)17(24)22-10-7-19(8-11-22)16-15(20-12-21-16)6-9-23(19)18(25)14-4-3-5-14/h12-14H,3-11H2,1-2H3,(H,20,21)
• InChIKey: QIMJUTOHBWKIGK-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)propan-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)propan-1-one
• 别名: 5-(cyclobutylcarbonyl)-1'-[2-(methylthio)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• LogD (pH = 7.4): 0.7121841
• Log P: 0.72427833
• 摩尔折射率: 103.3384 cm^3
• 极化性: 39.91708 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
• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26972422

Provided by Chembridge

• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1