14,15-dimethoxy-4,4-dimethyl-1,8-diazatetracyclo[9.8.0.02,7.012,17]nonadeca-2(7),12,14,16-tetraene-6,9-dione

• ChemBase编号: 186037
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C12=C(NC(=O)CC3N1CCc1c3cc(c(c1)OC)OC)C(=O)CC(C2)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CC(=O)NC2=C1CC(C)(C)CC2=O
• InChI: InChI=1S/C21H26N2O4/c1-21(2)10-15-20(16(24)11-21)22-19(25)9-14-13-8-18(27-4)17(26-3)7-12(13)5-6-23(14)15/h7-8,14H,5-6,9-11H2,1-4H3,(H,22,25)
• InChIKey: CKJRSOQGKBOTFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14,15-dimethoxy-4,4-dimethyl-1,8-diazatetracyclo[9.8.0.0^2,^7.0^1^2,^1^7]nonadeca-2(7),12,14,16-tetraene-6,9-dione
• IUPAC传统名: 14,15-dimethoxy-4,4-dimethyl-1,8-diazatetracyclo[9.8.0.0^2,^7.0^1^2,^1^7]nonadeca-2(7),12,14,16-tetraene-6,9-dione

登记号

• PubChem SID: 164241947
• PubChem CID: 3812056

理论计算性质

• Acid pKa: 11.996327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4334697
• LogD (pH = 7.4): 1.5334668
• Log P: 1.534913
• 摩尔折射率: 103.8653 cm^3
• 极化性: 39.22812 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds