(1S,9R)-11-{2-[(4-ethyl-8-methyl-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: 216433
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5c(c(cc(=O)o5)CC)cc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26N2O5/c1-3-17-10-24(30)32-25-15(2)21(8-7-19(17)25)31-14-23(29)26-11-16-9-18(13-26)20-5-4-6-22(28)27(20)12-16/h4-8,10,16,18H,3,9,11-14H2,1-2H3
• InChIKey: BUCJKBMIQIMZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(4-ethyl-8-methyl-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-[(4-ethyl-8-methyl-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: 164272343
• PubChem CID: 16406772

理论计算性质

• Acid pKa: 16.57722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9144907
• LogD (pH = 7.4): 1.9144907
• Log P: 1.9144907
• 摩尔折射率: 121.8711 cm^3
• 极化性: 45.531742 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 4
• 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