N-{[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 778663
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(N2CCC3(OC(CNC(=O)C)CC3)CC2)ncc(cn1)C
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncc(cn1)C
• InChI: InChI=1S/C16H24N4O2/c1-12-9-18-15(19-10-12)20-7-5-16(6-8-20)4-3-14(22-16)11-17-13(2)21/h9-10,14H,3-8,11H2,1-2H3,(H,17,21)
• InChIKey: WPTIUJXNXQHXJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2505665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7208595
• LogD (pH = 7.4): 0.7223498
• Log P: 0.7223689
• 摩尔折射率: 85.108 cm^3
• 极化性: 32.164474 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: 0.78
• LOG S: -2.09
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3