2,4,6,6,9-pentamethyl-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione

• ChemBase编号: 190589
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: c12c(n(c(=O)n(c1=O)C)C)OC(C1C2CC(CC1)C)(C)C
• Canonical SMILES: CC1CCC2C(C1)c1c(=O)n(C)c(=O)n(c1OC2(C)C)C
• InChI: InChI=1S/C16H24N2O3/c1-9-6-7-11-10(8-9)12-13(19)17(4)15(20)18(5)14(12)21-16(11,2)3/h9-11H,6-8H2,1-5H3
• InChIKey: JTDKVDHTJCNREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,6,6,9-pentamethyl-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione
• IUPAC传统名: 2,4,6,6,9-pentamethyl-6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione

登记号

• PubChem SID: 164246499
• PubChem CID: 3773491

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2690306
• LogD (pH = 7.4): 2.2690306
• Log P: 2.2690306
• 摩尔折射率: 89.0445 cm^3
• 极化性: 30.902882 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds