(2E)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enamide

• ChemBase编号: 222140
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: n12c(=O)c(cc3c1c(CCC2)ccc3)/C=C/C(=O)Nc1c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)/C=C/c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C27H27N3O5/c1-29-12-10-19-20(14-29)24(33-2)26-25(34-15-35-26)22(19)28-21(31)9-8-18-13-17-6-3-5-16-7-4-11-30(23(16)17)27(18)32/h3,5-6,8-9,13H,4,7,10-12,14-15H2,1-2H3,(H,28,31)/b9-8+
• InChIKey: HYDCXFBVEMHLNG-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enamide
• IUPAC传统名: (2E)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-3-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enamide

登记号

• PubChem SID: 164278050
• PubChem CID: 39377693

理论计算性质

• Acid pKa: 12.64545
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5565332
• LogD (pH = 7.4): 2.7086413
• Log P: 2.7890844
• 摩尔折射率: 134.9832 cm^3
• 极化性: 50.094685 Å^3
• 极化表面积: 80.34 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: Rare Derivatives of Natural Compounds