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

• ChemBase编号: 217588
• 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)C(Oc4c5c(cc(=O)oc5cc(c4)C)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(OC(C(=O)N2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C25H26N2O5/c1-14-7-20(24-15(2)9-23(29)32-21(24)8-14)31-16(3)25(30)26-11-17-10-18(13-26)19-5-4-6-22(28)27(19)12-17/h4-9,16-18H,10-13H2,1-3H3
• InChIKey: NIYUNFSVJZLKDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273498
• PubChem CID: 16407587

理论计算性质

• Acid pKa: 17.28239
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0386863
• LogD (pH = 7.4): 2.0386863
• Log P: 2.0386863
• 摩尔折射率: 121.764 cm^3
• 极化性: 45.5318 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