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

• ChemBase编号: 702550
• 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)C(SC)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(SC)C)nc[nH]2
• InChI: InChI=1S/C17H26N4O3S/c1-12(25-3)16(23)20-8-5-17(6-9-20)15-13(18-11-19-15)4-7-21(17)14(22)10-24-2/h11-12H,4-10H2,1-3H3,(H,18,19)
• InChIKey: VGIDRHDHOFDPOY-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]-2-(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]-2-(methylsulfanyl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[2-(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): -1.1287475
• LogD (pH = 7.4): -0.68630165
• Log P: -0.6742081
• 摩尔折射率: 97.7916 cm^3
• 极化性: 37.68522 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4