(1S,9R)-11-[(7-hydroxy-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: 221531
• 分子式: C27H24N2O4
• 平均质量: 440.49046
• 单一同位素质量: 440.17360726
• SMILES: n12c([C@@H]3CN(Cc4c5oc(=O)c(cc5ccc4O)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(c2)c1ccccc1
• InChI: InChI=1S/C27H24N2O4/c30-24-10-9-19-12-21(18-5-2-1-3-6-18)27(32)33-26(19)22(24)16-28-13-17-11-20(15-28)23-7-4-8-25(31)29(23)14-17/h1-10,12,17,20,30H,11,13-16H2
• InChIKey: VQRWNRTZFBOALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(7-hydroxy-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-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: 164277441
• PubChem CID: 42234371

理论计算性质

• Acid pKa: 6.598618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5531145
• LogD (pH = 7.4): 1.5824112
• Log P: 1.6212602
• 摩尔折射率: 128.7592 cm^3
• 极化性: 48.12069 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