N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 485567
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c12nc(cn1CCS2)CNC(=O)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H19N3O3S/c19-12-7-11(15(21-12)3-1-2-4-15)13(20)16-8-10-9-18-5-6-22-14(18)17-10/h9,11H,1-8H2,(H,16,20)
• InChIKey: QGWCEEOFCFQLEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698984
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97375524
• LogD (pH = 7.4): 1.0152576
• Log P: 1.0158151
• 摩尔折射率: 81.824 cm^3
• 极化性: 32.078747 Å^3
• 极化表面积: 73.22 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: 0.87
• LOG S: -3.29
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3