2-methoxy-1-{1'-[3-(methylsulfanyl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 638469
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCCSC
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCCSC)nc[nH]2
• InChI: InChI=1S/C17H28N4O2S/c1-23-12-15(22)21-8-4-14-16(19-13-18-14)17(21)5-9-20(10-6-17)7-3-11-24-2/h13H,3-12H2,1-2H3,(H,18,19)
• InChIKey: MHGROJJPKMRPCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[3-(methylsulfanyl)propyl]-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'-[3-(methylsulfanyl)propyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[3-(methylthio)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.368715
• LogD (pH = 7.4): -1.4599441
• Log P: -0.07520498
• 摩尔折射率: 98.3836 cm^3
• 极化性: 37.959454 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6