2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 120618
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2)N1CCC2(CC1)OCCO2
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C16H17N3O4/c20-11-12-14(17-13-3-1-2-6-19(13)15(12)21)18-7-4-16(5-8-18)22-9-10-23-16/h1-3,6,11H,4-5,7-10H2
• InChIKey: CDRNEASQBFJLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC传统名: 2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 4-oxo-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

登记号

• PubChem SID: 162214971
• PubChem CID: 937909

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.94488835
• LogD (pH = 7.4): 0.9449122
• Log P: 0.9449125
• 摩尔折射率: 92.9811 cm^3
• 极化性: 31.163023 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true