(1S,9R)-11-{2-[(3,4,7-trimethyl-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: 217046
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c5c(c(c(=O)oc5cc(c4)C)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)c(c2C)C
• InChI: InChI=1S/C26H28N2O5/c1-14-8-21(24-15(2)16(3)26(31)33-22(24)9-14)32-17(4)25(30)27-11-18-10-19(13-27)20-6-5-7-23(29)28(20)12-18/h5-9,17-19H,10-13H2,1-4H3
• InChIKey: PTWGDMBYDPBAFW-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]propanoyl}-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]propanoyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272956
• PubChem CID: 16407183

理论计算性质

• Acid pKa: 17.28239
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4342368
• LogD (pH = 7.4): 2.4342368
• Log P: 2.4342368
• 摩尔折射率: 126.1211 cm^3
• 极化性: 47.3688 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