methyl 1-ethoxy-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 840964
• 分子式: C17H23N3O5S2
• 平均质量: 413.51162
• 单一同位素质量: 413.10791285
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1nc(sc1)SC)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1csc(n1)SC)C(=O)OC
• InChI: InChI=1S/C17H23N3O5S2/c1-4-25-20-13(21)9-11(15(23)24-2)17(20)5-7-19(8-6-17)14(22)12-10-27-16(18-12)26-3/h10-11H,4-9H2,1-3H3
• InChIKey: VWDCGLNKEAAHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0652775
• LogD (pH = 7.4): 1.0652776
• Log P: 1.0652776
• 摩尔折射率: 101.4594 cm^3
• 极化性: 39.363758 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.65
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 6