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

• ChemBase编号: 216647
• 分子式: C27H28N2O5
• 平均质量: 460.52162
• 单一同位素质量: 460.19982201
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(=O)oc5c(c4C)ccc(c5)OCC(=C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H28N2O5/c1-16(2)15-33-20-7-8-21-17(3)22(27(32)34-24(21)10-20)11-26(31)28-12-18-9-19(14-28)23-5-4-6-25(30)29(23)13-18/h4-8,10,18-19H,1,9,11-15H2,2-3H3
• InChIKey: CHNKBXKYMPDRMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-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-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-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: 164272557
• PubChem CID: 16406905

理论计算性质

• Acid pKa: 14.745314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9730054
• LogD (pH = 7.4): 1.9730058
• Log P: 1.9730058
• 摩尔折射率: 130.2125 cm^3
• 极化性: 49.037006 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 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