N-[(8-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide

• ChemBase编号: 668162
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(N3CCC4(OC(CNC(=O)C)CC4)CC3)ncnc2oc(n1)C
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C17H23N5O3/c1-11(23)18-9-13-3-4-17(25-13)5-7-22(8-6-17)15-14-16(20-10-19-15)24-12(2)21-14/h10,13H,3-9H2,1-2H3,(H,18,23)
• InChIKey: ZVQYSTBEWARLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• IUPAC传统名: N-[(8-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.429531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.038441934
• LogD (pH = 7.4): -0.03823725
• Log P: -0.038234636
• 摩尔折射率: 91.4927 cm^3
• 极化性: 35.04581 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: -1.15
• LOG S: -3.12
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 3