ethyl (1S,9R)-10-ethyl-11-methyl-9-(2-oxo-2H-chromen-3-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6,11-tetraene-12-carboxylate

• ChemBase编号: 200158
• 分子式: C26H25NO5
• 平均质量: 431.4804
• 单一同位素质量: 431.17327291
• SMILES: [C@]12(c3c(=O)oc4c(c3)cccc4)N(C(=C([C@@H](C2)c2c(O1)cccc2)C(=O)OCC)C)CC
• Canonical SMILES: CCOC(=O)C1=C(C)N(CC)[C@@]2(C[C@H]1c1ccccc1O2)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H25NO5/c1-4-27-16(3)23(25(29)30-5-2)19-15-26(27,32-22-13-9-7-11-18(19)22)20-14-17-10-6-8-12-21(17)31-24(20)28/h6-14,19H,4-5,15H2,1-3H3/t19-,26+/m0/s1
• InChIKey: JDIQAODXQMUJOO-AFMDSPMNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1S,9R)-10-ethyl-11-methyl-9-(2-oxo-2H-chromen-3-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6,11-tetraene-12-carboxylate
• IUPAC传统名: ethyl (1S,9R)-10-ethyl-11-methyl-9-(2-oxochromen-3-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6,11-tetraene-12-carboxylate

登记号

• PubChem SID: 164256068
• PubChem CID: 1805245

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2744703
• LogD (pH = 7.4): 4.4890246
• Log P: 4.4925776
• 摩尔折射率: 121.8203 cm^3
• 极化性: 46.425568 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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