(1S,9R)-11-(2-{4,8-dimethyl-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: 216485
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(=O)oc5c(c4C)ccc(c5C)OCC(=C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H30N2O5/c1-16(2)15-34-24-9-8-21-17(3)22(28(33)35-27(21)18(24)4)11-26(32)29-12-19-10-20(14-29)23-6-5-7-25(31)30(23)13-19/h5-9,19-20H,1,10-15H2,2-4H3
• InChIKey: RPCHMZHHNYOOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{4,8-dimethyl-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-{4,8-dimethyl-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: 164272395
• PubChem CID: 16406804

理论计算性质

• Acid pKa: 14.744026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4864268
• LogD (pH = 7.4): 2.486427
• Log P: 2.4864273
• 摩尔折射率: 135.2537 cm^3
• 极化性: 50.80183 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