5'-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-diethyl-4'-methoxy-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

• ChemBase编号: 194152
• 分子式: C27H32N4O9
• 平均质量: 556.56438
• 单一同位素质量: 556.21692862
• SMILES: C12(C(=O)N(C(=O)N(C1=O)CC)CC)C(C1C(=O)N(C(=O)N(C1=O)CC)CC)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: CCN1C(=O)N(CC)C(=O)C(C1=O)C1c2c(CCC31C(=O)N(CC)C(=O)N(C3=O)CC)cc1c(c2OC)OCO1
• InChI: InChI=1S/C27H32N4O9/c1-6-28-21(32)17(22(33)29(7-2)25(28)36)18-16-14(12-15-19(20(16)38-5)40-13-39-15)10-11-27(18)23(34)30(8-3)26(37)31(9-4)24(27)35/h12,17-18H,6-11,13H2,1-5H3
• InChIKey: UNAMYIIVCXTFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-diethyl-4'-methoxy-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione
• IUPAC传统名: 5'-(1,3-diethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-1,5-diethyl-4'-methoxy-2',5',7',8'-tetrahydrospiro[1,5-diazinane-3,6'-naphtho[2,3-d][1,3]dioxole]-2,4,6-trione

登记号

• PubChem SID: 164250062
• PubChem CID: 4556241

理论计算性质

• Acid pKa: 1.8826997
• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -0.636694
• LogD (pH = 7.4): -0.64940155
• Log P: 1.449623
• 摩尔折射率: 137.8903 cm^3
• 极化性: 53.332085 Å^3
• 极化表面积: 143.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds