1-(1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 735116
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1[nH]c3c(c1)scc3)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)ccs3)nc[nH]2
• InChI: InChI=1S/C20H23N5O2S/c1-2-17(26)25-7-3-14-18(22-12-21-14)20(25)5-8-24(9-6-20)19(27)15-11-16-13(23-15)4-10-28-16/h4,10-12,23H,2-3,5-9H2,1H3,(H,21,22)
• InChIKey: CLHWJRSPSFBYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 5-propionyl-1'-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 9.812196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3230225
• LogD (pH = 7.4): 0.76403385
• Log P: 0.777596
• 摩尔折射率: 107.5154 cm^3
• 极化性: 41.60331 Å^3
• 极化表面积: 85.09 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: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.1
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2