(1S,9R)-11-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 217140
• 分子式: C22H20N2O5
• 平均质量: 392.4046
• 单一同位素质量: 392.13722175
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)ccc5cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1ccc2c(o1)cc(cc2)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H20N2O5/c25-20-3-1-2-18-16-8-14(11-24(18)20)10-23(12-16)21(26)13-28-17-6-4-15-5-7-22(27)29-19(15)9-17/h1-7,9,14,16H,8,10-13H2
• InChIKey: UHZXKLAPOXRKTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{2-[(2-oxochromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164273050
• PubChem CID: 11920966

理论计算性质

• Acid pKa: 16.577679
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65710604
• LogD (pH = 7.4): 0.65710604
• Log P: 0.65710604
• 摩尔折射率: 107.9469 cm^3
• 极化性: 40.098297 Å^3
• 极化表面积: 76.15 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: Derivatives & analogs of Natural Compounds