(1S,9R)-11-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227733
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)cc(cc5C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cc(C)c2c(c1)oc(=O)cc2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H24N2O3/c1-14-6-15(2)23-18(9-22(27)28-20(23)7-14)13-24-10-16-8-17(12-24)19-4-3-5-21(26)25(19)11-16/h3-7,9,16-17H,8,10-13H2,1-2H3
• InChIKey: VEZJGYLSHJNESB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(5,7-dimethyl-2-oxo-2H-chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[(5,7-dimethyl-2-oxochromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283643
• PubChem CID: 30850421

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3745415
• LogD (pH = 7.4): 1.3858011
• Log P: 2.4505973
• 摩尔折射率: 111.6494 cm^3
• 极化性: 41.39006 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 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