(1S,9R)-11-{[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 221450
• 分子式: C28H26N2O5
• 平均质量: 470.51644
• 单一同位素质量: 470.18417194
• SMILES: c1(c(=O)c2c(c(CN3C[C@H]4c5n(c(=O)ccc5)C[C@H](C4)C3)c(cc2)O)oc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C28H26N2O5/c1-34-25-7-3-2-5-19(25)22-16-35-28-20(27(22)33)9-10-24(31)21(28)15-29-12-17-11-18(14-29)23-6-4-8-26(32)30(23)13-17/h2-10,16-18,31H,11-15H2,1H3
• InChIKey: PXOCXEJSQLPICL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164277360
• PubChem CID: 42234381

理论计算性质

• Acid pKa: 5.309441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1913587
• LogD (pH = 7.4): 1.373921
• Log P: 1.3856552
• 摩尔折射率: 134.9619 cm^3
• 极化性: 50.55361 Å^3
• 极化表面积: 79.31 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