(1S,9R)-11-(2-{4,8-dimethyl-7-[(3-methylbut-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: 216777
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: n12c([C@@H]3CN(C(=O)Cc4c(=O)oc5c(c4C)ccc(c5C)OCC=C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C29H32N2O5/c1-17(2)10-11-35-25-9-8-22-18(3)23(29(34)36-28(22)19(25)4)13-27(33)30-14-20-12-21(16-30)24-6-5-7-26(32)31(24)15-20/h5-10,20-21H,11-16H2,1-4H3
• InChIKey: OLZQIITXGLOYDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-(2-{4,8-dimethyl-7-[(3-methylbut-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-[(3-methylbut-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: 164272687
• PubChem CID: 16406983

理论计算性质

• Acid pKa: 14.744036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8730617
• LogD (pH = 7.4): 2.8730621
• Log P: 2.8730621
• 摩尔折射率: 140.9272 cm^3
• 极化性: 52.641186 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