(1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 216315
• 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)COc4c5c(c(c(=O)oc5cc(c4)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OCC(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H26N2O5/c1-14-7-20(24-15(2)16(3)25(30)32-21(24)8-14)31-13-23(29)26-10-17-9-18(12-26)19-5-4-6-22(28)27(19)11-17/h4-8,17-18H,9-13H2,1-3H3
• InChIKey: IBZVPUIHHNSFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-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-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272225
• PubChem CID: 16406704

理论计算性质

• Acid pKa: 16.576664
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8654726
• LogD (pH = 7.4): 1.8654726
• Log P: 1.8654726
• 摩尔折射率: 121.6272 cm^3
• 极化性: 45.53169 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