5-methyl-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 409431
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc(oc1C)c1sccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1nc(oc1C)c1cccs1)nc[nH]2
• InChI: InChI=1S/C20H25N5OS/c1-14-16(23-19(26-14)17-4-3-11-27-17)12-25-9-6-20(7-10-25)18-15(21-13-22-18)5-8-24(20)2/h3-4,11,13H,5-10,12H2,1-2H3,(H,21,22)
• InChIKey: ICHMZYMQSPYISV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.793264
• LogD (pH = 7.4): 0.7428886
• Log P: 1.6131018
• 摩尔折射率: 117.7627 cm^3
• 极化性: 41.517933 Å^3
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.41
• 极化表面积: 61.19 Å^2
• 可自由旋转的化学键: 3