5-[({[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 198802
• 分子式: C25H26FIN4O6
• 平均质量: 624.4000132
• 单一同位素质量: 624.08811079
• SMILES: N1(C(=O)NC(=O)C(=CNCC2c3c(c4c(cc3CC[N+]2(C)C)OCO4)OC)C1=O)c1ccc(cc1)F.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CNC=C1C(=O)NC(=O)N(C1=O)c1ccc(cc1)F)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H25FN4O6.HI/c1-30(2)9-8-14-10-19-21(36-13-35-19)22(34-3)20(14)18(30)12-27-11-17-23(31)28-25(33)29(24(17)32)16-6-4-15(26)5-7-16;/h4-7,10-11,18H,8-9,12-13H2,1-3H3,(H-,27,28,31,32,33);1H
• InChIKey: CDMKKYZQUGNWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 5-[({[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl}amino)methyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164254712
• PubChem CID: 71753156

理论计算性质

• Acid pKa: 7.2854486
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3597038
• LogD (pH = 7.4): -1.5122412
• Log P: -2.4444132
• 摩尔折射率: 137.4084 cm^3
• 极化性: 48.25031 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: I-
• 简要说明: Z/E
• 分类: Derivatives & analogs of Natural Compounds