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

• ChemBase编号: 586534
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CSC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSC)nc[nH]2
• InChI: InChI=1S/C16H24N4O3S/c1-23-9-13(21)20-6-3-12-15(18-11-17-12)16(20)4-7-19(8-5-16)14(22)10-24-2/h11H,3-10H2,1-2H3,(H,17,18)
• InChIKey: PMENPOKGWYGMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(methylsulfanyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(methylsulfanyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-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: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6975117
• LogD (pH = 7.4): -1.2550659
• Log P: -1.2429724
• 摩尔折射率: 93.2977 cm^3
• 极化性: 35.851936 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: -0.01
• LOG S: -3.07
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4