N-(5-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1,3-thiazol-2-yl)acetamide

• ChemBase编号: 861114
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: c1(C(=O)N2CC3(OC(=O)N(C3)C)CCC2)sc(nc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ncc(s1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H18N4O4S/c1-9(19)16-12-15-6-10(23-12)11(20)18-5-3-4-14(8-18)7-17(2)13(21)22-14/h6H,3-5,7-8H2,1-2H3,(H,15,16,19)
• InChIKey: HURDKSHHVQNDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1,3-thiazol-2-yl)acetamide
• IUPAC传统名: N-(5-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decane-7-carbonyl}-1,3-thiazol-2-yl)acetamide
• 别名: N-{5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)carbonyl]-1,3-thiazol-2-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.703251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0670665
• LogD (pH = 7.4): 0.066863894
• Log P: 0.06706912
• 摩尔折射率: 83.3043 cm^3
• 极化性: 31.245409 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.17
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 2