(1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxo-2H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 221460
• 分子式: C29H28N2O5
• 平均质量: 484.54302
• 单一同位素质量: 484.19982201
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(c(c5ccc4O)C)c4ccc(cc4)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)ccc(c2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O
• InChI: InChI=1S/C29H28N2O5/c1-17-22-10-11-25(32)23(28(22)36-29(34)27(17)19-6-8-21(35-2)9-7-19)16-30-13-18-12-20(15-30)24-4-3-5-26(33)31(24)14-18/h3-11,18,20,32H,12-16H2,1-2H3
• InChIKey: SEWGKYURSPFCRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxo-2H-chromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-{[7-hydroxy-3-(4-methoxyphenyl)-4-methyl-2-oxochromen-8-yl]methyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164277370
• PubChem CID: 42234373

理论计算性质

• Acid pKa: 6.563984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.726424
• LogD (pH = 7.4): 1.7309653
• Log P: 1.7658443
• 摩尔折射率: 139.5044 cm^3
• 极化性: 52.478844 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4
• 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