2-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase编号: 121570
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(nc2n(c(=O)c1C=O)cccc2C)N1CCC2(CC1)OCCO2
• Canonical SMILES: O=Cc1c(nc2n(c1=O)cccc2C)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C17H19N3O4/c1-12-3-2-6-20-14(12)18-15(13(11-21)16(20)22)19-7-4-17(5-8-19)23-9-10-24-17/h2-3,6,11H,4-5,7-10H2,1H3
• InChIKey: RCTRFTHTQPVVOI-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}-9-methyl-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}-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• 别名: 9-methyl-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: 162215923
• PubChem CID: 2772167

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3404436
• LogD (pH = 7.4): 1.3404627
• Log P: 1.3404629
• 摩尔折射率: 97.3382 cm^3
• 极化性: 32.993046 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