N-{[8-(5-acetyl-4-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 659643
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H26N4O3/c1-12-16(13(2)23)11-20-17(21-12)22-8-6-18(7-9-22)5-4-15(25-18)10-19-14(3)24/h11,15H,4-10H2,1-3H3,(H,19,24)
• InChIKey: PDJPOZSOBBPBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.027497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.10337225
• LogD (pH = 7.4): -0.102051705
• Log P: -0.10203484
• 摩尔折射率: 95.0611 cm^3
• 极化性: 35.922653 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.96
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4