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

• ChemBase编号: 616810
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)CC1C=CS(=O)(=O)C1)nc[nH]2
• InChI: InChI=1S/C17H24N4O3S/c1-20-6-2-14-16(19-12-18-14)17(20)4-7-21(8-5-17)15(22)10-13-3-9-25(23,24)11-13/h3,9,12-13H,2,4-8,10-11H2,1H3,(H,18,19)
• InChIKey: DUCJXNNIDNGYBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.949461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5942323
• LogD (pH = 7.4): -1.7625015
• Log P: -1.7000068
• 摩尔折射率: 96.1157 cm^3
• 极化性: 37.37 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: -0.71
• LOG S: -2.56
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2