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

• ChemBase编号: 216617
• 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)Cc4c(c5c(oc4=O)cc(cc5OC)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H26N2O5/c1-14-7-20(31-3)24-15(2)18(25(30)32-21(24)8-14)10-23(29)26-11-16-9-17(13-26)19-5-4-6-22(28)27(19)12-16/h4-8,16-17H,9-13H2,1-3H3
• InChIKey: MZRREKJHMFNUGF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272527
• PubChem CID: 16406886

理论计算性质

• Acid pKa: 14.651028
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5118157
• LogD (pH = 7.4): 1.5118161
• Log P: 1.5118161
• 摩尔折射率: 121.809 cm^3
• 极化性: 45.532124 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