9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-6-yl oxolane-2-carboxylate

• ChemBase编号: 191971
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: N12C(=O)C(=O)c3c1c(C(=CC2(C)C)C)cc(OC(=O)C1OCCC1)c3
• Canonical SMILES: O=C(C1CCCO1)Oc1cc2C(=CC(N3c2c(c1)C(=O)C3=O)(C)C)C
• InChI: InChI=1S/C19H19NO5/c1-10-9-19(2,3)20-15-12(10)7-11(8-13(15)16(21)17(20)22)25-18(23)14-5-4-6-24-14/h7-9,14H,4-6H2,1-3H3
• InChIKey: BYEURHAWNCVIFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl oxolane-2-carboxylate
• IUPAC传统名: 9,11,11-trimethyl-2,3-dioxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-6-yl oxolane-2-carboxylate

登记号

• PubChem SID: 164247881
• PubChem CID: 3355111

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2241921
• LogD (pH = 7.4): 2.2241921
• Log P: 2.2241921
• 摩尔折射率: 90.6752 cm^3
• 极化性: 34.633568 Å^3
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 3
• 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