4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 440089
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C1CCS(=O)(=O)CC1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C1CCS(=O)(=O)CC1)nc[nH]2
• InChI: InChI=1S/C18H28N4O3S/c1-2-22-8-3-15-16(20-13-19-15)18(22)6-9-21(10-7-18)17(23)14-4-11-26(24,25)12-5-14/h13-14H,2-12H2,1H3,(H,19,20)
• InChIKey: FRXYVWVFZNOHSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1λ^6-thiane-1,1-dione
• 别名: 1'-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955413
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2311554
• LogD (pH = 7.4): -1.3287134
• Log P: -1.2526487
• 摩尔折射率: 100.9467 cm^3
• 极化性: 39.450096 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.99
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2