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

• ChemBase编号: 844049
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCSC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCSC)nc[nH]2
• InChI: InChI=1S/C17H26N4O3S/c1-24-11-15(23)21-7-3-13-16(19-12-18-13)17(21)5-8-20(9-6-17)14(22)4-10-25-2/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: XQEWPDUTBULXMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-(methylsulfanyl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(methylthio)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2529432
• LogD (pH = 7.4): -0.8104972
• Log P: -0.7984037
• 摩尔折射率: 97.8987 cm^3
• 极化性: 37.68153 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.35
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5