1-{1'-[2-(pyridin-4-ylsulfanyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 507786
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CSc1ccncc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CSc1ccncc1)nc[nH]2
• InChI: InChI=1S/C20H25N5O2S/c1-2-17(26)25-10-5-16-19(23-14-22-16)20(25)6-11-24(12-7-20)18(27)13-28-15-3-8-21-9-4-15/h3-4,8-9,14H,2,5-7,10-13H2,1H3,(H,22,23)
• InChIKey: DRXWYROBDUVUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(pyridin-4-ylsulfanyl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[2-(pyridin-4-ylsulfanyl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 5-propionyl-1'-[(pyridin-4-ylthio)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7645972
• LogD (pH = 7.4): -0.22168712
• Log P: -0.20810392
• 摩尔折射率: 109.2395 cm^3
• 极化性: 41.956932 Å^3
• 极化表面积: 82.19 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: 0.67
• LOG S: -2.69
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4