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

• ChemBase编号: 221496
• 分子式: C28H26N2O5
• 平均质量: 470.51644
• 单一同位素质量: 470.18417194
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(cc5ccc4O)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(c(c2oc1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C28H26N2O5/c1-34-21-8-5-18(6-9-21)22-12-19-7-10-25(31)23(27(19)35-28(22)33)16-29-13-17-11-20(15-29)24-3-2-4-26(32)30(24)14-17/h2-10,12,17,20,31H,11,13-16H2,1H3
• InChIKey: NWROFGNHEYATEJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277406
• PubChem CID: 42234377

理论计算性质

• Acid pKa: 6.598773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3953107
• LogD (pH = 7.4): 1.4247171
• Log P: 1.4635816
• 摩尔折射率: 135.2224 cm^3
• 极化性: 50.639214 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