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

• ChemBase编号: 221548
• 分子式: C28H26N2O4
• 平均质量: 454.51704
• 单一同位素质量: 454.18925732
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(c(c5ccc4O)C)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Oc1ccc2c(c1CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)oc(=O)c(c2C)c1ccccc1
• InChI: InChI=1S/C28H26N2O4/c1-17-21-10-11-24(31)22(27(21)34-28(33)26(17)19-6-3-2-4-7-19)16-29-13-18-12-20(15-29)23-8-5-9-25(32)30(23)14-18/h2-11,18,20,31H,12-16H2,1H3
• InChIKey: DWWWCPBCEMNQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(7-hydroxy-4-methyl-2-oxo-3-phenyl-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-4-methyl-2-oxo-3-phenylchromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164277458
• PubChem CID: 29147635

理论计算性质

• Acid pKa: 6.5638285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88422865
• LogD (pH = 7.4): 1.888658
• Log P: 1.9235226
• 摩尔折射率: 133.0412 cm^3
• 极化性: 49.9618 Å^3
• 极化表面积: 70.08 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