N-{[8-(trimethylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 680859
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(c(nc(n1)C)C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C18H28N4O2/c1-12-13(2)20-14(3)21-17(12)22-9-7-18(8-10-22)6-5-16(24-18)11-19-15(4)23/h16H,5-11H2,1-4H3,(H,19,23)
• InChIKey: YNCFSTYYUFFHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(trimethylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: N-{[8-(trimethylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: N-{[8-(2,5,6-trimethylpyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.260491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04734801
• LogD (pH = 7.4): 1.2241839
• Log P: 1.3175646
• 摩尔折射率: 94.6914 cm^3
• 极化性: 35.682396 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3