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

• ChemBase编号: 474022
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCC(SC)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCC(SC)C)nc[nH]2
• InChI: InChI=1S/C18H30N4O2S/c1-14(25-3)4-8-21-10-6-18(7-11-21)17-15(19-13-20-17)5-9-22(18)16(23)12-24-2/h13-14H,4-12H2,1-3H3,(H,19,20)
• InChIKey: TXRJZSHGJRCLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1892517
• LogD (pH = 7.4): -1.3580836
• Log P: 0.23759209
• 摩尔折射率: 102.8516 cm^3
• 极化性: 39.798847 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: 0.95
• LOG S: -2.68
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6