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

• ChemBase编号: 718060
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)CSc1ccccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)CSc1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H26N4OS/c1-2-24-11-8-17-19(22-15-21-17)20(24)9-12-23(13-10-20)18(25)14-26-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,21,22)
• InChIKey: FXUHWMIYFWTOSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(phenylsulfanyl)ethanone
• 别名: 5-ethyl-1'-[(phenylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5507513
• LogD (pH = 7.4): 0.93840975
• Log P: 1.4389462
• 摩尔折射率: 107.2469 cm^3
• 极化性: 41.23494 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4