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

• ChemBase编号: 227850
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n12c([C@@H]3CN(Cc4c5c(oc(=O)c4)ccc(c5)OC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc2c(c1)c(CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(=O)o2
• InChI: InChI=1S/C22H22N2O4/c1-27-17-5-6-20-18(9-17)15(8-22(26)28-20)12-23-10-14-7-16(13-23)19-3-2-4-21(25)24(19)11-14/h2-6,8-9,14,16H,7,10-13H2,1H3
• InChIKey: DHWIYPVIRPQSNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-methoxy-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-[(6-methoxy-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: 164283760
• PubChem CID: 71754969

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1892693
• LogD (pH = 7.4): 0.5734828
• Log P: 1.2660832
• 摩尔折射率: 108.0302 cm^3
• 极化性: 40.383587 Å^3
• 极化表面积: 59.08 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