(5Z)-1-cyclohexyl-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1,3-diazinane-2,4,6-trione

• ChemBase编号: 191918
• 分子式: C24H30N4O6
• 平均质量: 470.5182
• 单一同位素质量: 470.2165347
• SMILES: N1(C(=O)NC(=O)/C(=C/NCC2c3c(c4c(cc3CCN2C)OCO4)OC)/C1=O)C1CCCCC1
• Canonical SMILES: COc1c2c(CCN(C2CN/C=C\2/C(=O)NC(=O)N(C2=O)C2CCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C24H30N4O6/c1-27-9-8-14-10-18-20(34-13-33-18)21(32-2)19(14)17(27)12-25-11-16-22(29)26-24(31)28(23(16)30)15-6-4-3-5-7-15/h10-11,15,17,25H,3-9,12-13H2,1-2H3,(H,26,29,31)/b16-11-
• InChIKey: OKUUVXMJSOFYQV-WJDWOHSUSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-1-cyclohexyl-5-{[({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1,3-diazinane-2,4,6-trione
• IUPAC传统名: (5Z)-1-cyclohexyl-5-{[({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)amino]methylidene}-1,3-diazinane-2,4,6-trione

登记号

• PubChem SID: 164247828
• PubChem CID: 16397758

理论计算性质

• Acid pKa: 8.076811
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.37141916
• LogD (pH = 7.4): 1.5274903
• Log P: 1.4571773
• 摩尔折射率: 122.515 cm^3
• 极化性: 47.50526 Å^3
• 极化表面积: 109.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds