5-ethyl-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 770398
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)nc[nH]2
• InChI: InChI=1S/C18H22N6OS/c1-2-24-6-3-13-15(20-12-19-13)18(24)4-7-22(8-5-18)16(25)14-11-23-9-10-26-17(23)21-14/h9-12H,2-8H2,1H3,(H,19,20)
• InChIKey: XGXHZJUJGNBJBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3896692
• LogD (pH = 7.4): 0.070319936
• Log P: 0.5075179
• 摩尔折射率: 112.5944 cm^3
• 极化性: 37.826073 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.27
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 2