3-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 569757
• 分子式: C19H28N4O3S
• 平均质量: 392.51562
• 单一同位素质量: 392.18821178
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)CC1C=CS(=O)(=O)C1)nc[nH]2
• InChI: InChI=1S/C19H28N4O3S/c1-2-7-23-8-3-16-18(21-14-20-16)19(23)5-9-22(10-6-19)17(24)12-15-4-11-27(25,26)13-15/h4,11,14-15H,2-3,5-10,12-13H2,1H3,(H,20,21)
• InChIKey: IBRPSWLIUBESHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-oxo-2-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1'-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.949256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9482214
• LogD (pH = 7.4): -0.92668664
• Log P: -0.8206765
• 摩尔折射率: 105.3883 cm^3
• 极化性: 41.038498 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.37
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4