(6aS,10aR)-6,6,9-trimethyl-1H,2H,3H,4H,6H,6aH,7H,8H,9H,10H,10aH-isochromeno[3,4-d]pyrimidine-1,3-dione

• ChemBase编号: 202215
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c12c([nH]c(=O)[nH]c1=O)OC([C@@H]1[C@H]2CC(CC1)C)(C)C
• Canonical SMILES: CC1CC[C@H]2[C@@H](C1)c1c(OC2(C)C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N2O3/c1-7-4-5-9-8(6-7)10-11(17)15-13(18)16-12(10)19-14(9,2)3/h7-9H,4-6H2,1-3H3,(H2,15,16,17,18)/t7?,8-,9+/m1/s1
• InChIKey: NGVVVBKROBKCCH-ASODMVGOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258125
• PubChem CID: 16400024

理论计算性质

• Acid pKa: 9.456994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.821631
• LogD (pH = 7.4): 1.8179296
• Log P: 1.8216784
• 摩尔折射率: 79.2511 cm^3
• 极化性: 27.23484 Å^3
• 极化表面积: 67.43 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: Rare Derivatives of Natural Compounds