1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 456697
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCCc1sccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCCc1cccs1)nc[nH]2
• InChI: InChI=1S/C21H28N4O2S/c1-2-18(26)25-11-8-17-20(23-15-22-17)21(25)9-12-24(13-10-21)19(27)7-3-5-16-6-4-14-28-16/h4,6,14-15H,2-3,5,7-13H2,1H3,(H,22,23)
• InChIKey: MAXIFMCBUOTLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 5-propionyl-1'-[4-(2-thienyl)butanoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1999139
• LogD (pH = 7.4): 1.6423746
• Log P: 1.6544689
• 摩尔折射率: 109.9588 cm^3
• 极化性: 42.146477 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.07
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5