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

• ChemBase编号: 216432
• 分子式: C26H26N2O5
• 平均质量: 446.49504
• 单一同位素质量: 446.18417194
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5oc(=O)c6c(c5cc4)CCC6)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C26H26N2O5/c1-15-22(9-8-19-18-4-2-5-20(18)26(31)33-25(15)19)32-14-24(30)27-11-16-10-17(13-27)21-6-3-7-23(29)28(21)12-16/h3,6-9,16-17H,2,4-5,10-14H2,1H3
• InChIKey: GGWOXEJWUSLBED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272342
• PubChem CID: 16406771

理论计算性质

• Acid pKa: 16.57722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8463153
• LogD (pH = 7.4): 1.8463153
• Log P: 1.8463153
• 摩尔折射率: 124.426 cm^3
• 极化性: 46.64663 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