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

• ChemBase编号: 763443
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(c2ncncc2)CCC2(OC(CNC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ccncn1
• InChI: InChI=1S/C15H22N4O2/c1-12(20)17-10-13-2-4-15(21-13)5-8-19(9-6-15)14-3-7-16-11-18-14/h3,7,11,13H,2,4-6,8-10H2,1H3,(H,17,20)
• InChIKey: AESXPBNPVXMJHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06810046
• LogD (pH = 7.4): 0.12151725
• Log P: 0.124618985
• 摩尔折射率: 80.4343 cm^3
• 极化性: 30.399914 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: -0.74
• LOG S: -1.63
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3