methyl 4,4-dimethyl-6,8-dioxo-1,15-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),11,13-triene-5-carboxylate

• ChemBase编号: 186108
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C12=C(N3C(c4n(ccc4)CC3)CC2=O)CC(C(C1=O)C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C1C(=O)C2=C(CC1(C)C)N1C(CC2=O)c2cccn2CC1
• InChI: InChI=1S/C19H22N2O4/c1-19(2)10-13-15(17(23)16(19)18(24)25-3)14(22)9-12-11-5-4-6-20(11)7-8-21(12)13/h4-6,12,16H,7-10H2,1-3H3
• InChIKey: BMFKTDSBSRSAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4,4-dimethyl-6,8-dioxo-1,15-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),11,13-triene-5-carboxylate
• IUPAC传统名: methyl 4,4-dimethyl-6,8-dioxo-1,15-diazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),11,13-triene-5-carboxylate

登记号

• PubChem SID: 164242018
• PubChem CID: 3401383

理论计算性质

• Acid pKa: 9.407892
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.228498
• LogD (pH = 7.4): 2.2259388
• Log P: 1.9968369
• 摩尔折射率: 92.8108 cm^3
• 极化性: 35.23109 Å^3
• 极化表面积: 68.61 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: Diastereomers
• 分类: Rare Derivatives of Natural Compounds