methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

• ChemBase编号: 189260
• 分子式: C25H34N2O8
• 平均质量: 490.54606
• 单一同位素质量: 490.23151606
• SMILES: C\1(=C\NC(CN/C=C\2/C(=O)C(C(CC2=O)(C)C)C(=O)OC)C)/C(=O)C(C(CC1=O)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)/C(=C/NCC(N/C=C/2\C(=O)CC(C(C2=O)C(=O)OC)(C)C)C)/C(=O)CC1(C)C
• InChI: InChI=1S/C25H34N2O8/c1-13(27-12-15-17(29)9-25(4,5)19(21(15)31)23(33)35-7)10-26-11-14-16(28)8-24(2,3)18(20(14)30)22(32)34-6/h11-13,18-19,26-27H,8-10H2,1-7H3/b14-11+,15-12+
• InChIKey: ALRYJPRJFPKDTE-LCPPQYOVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate
• IUPAC传统名: methyl (5E)-5-({[2-({[(1E)-3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexylidene]methyl}amino)propyl]amino}methylidene)-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate

登记号

• PubChem SID: 164245170
• PubChem CID: 5902732

理论计算性质

• Acid pKa: 8.932987
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.6012437
• LogD (pH = 7.4): 2.5888708
• Log P: 2.1347394
• 摩尔折射率: 126.0754 cm^3
• 极化性: 49.051132 Å^3
• 极化表面积: 144.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E,Rotamers & Diastereomers
• 分类: Rare Derivatives of Natural Compounds