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

• ChemBase编号: 189444
• 分子式: C23H23BrN4O9
• 平均质量: 579.35412
• 单一同位素质量: 578.06484034
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1C(=O)N(C(=O)N(C1=O)C)C)Cc1c(C2)c(c2c(c1Br)OCO2)OC
• Canonical SMILES: COc1c2CC3(C(Cc2c(c2c1OCO2)Br)C1C(=O)N(C)C(=O)N(C1=O)C)C(=O)N(C)C(=O)N(C3=O)C
• InChI: InChI=1S/C23H23BrN4O9/c1-25-17(29)12(18(30)26(2)21(25)33)11-6-9-10(14(35-5)16-15(13(9)24)36-8-37-16)7-23(11)19(31)27(3)22(34)28(4)20(23)32/h11-12H,6-8H2,1-5H3
• InChIKey: WTOWGTVKNFVDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9'-bromo-7'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-4'-methoxy-1,5-dimethyl-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: 9'-bromo-7'-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-4'-methoxy-1,5-dimethyl-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: 164245354
• PubChem CID: 3796831

理论计算性质

• 质子供体: 0
• LogD (pH = 5.5): -1.2771088
• LogD (pH = 7.4): -1.3076415
• Log P: 0.7911438
• 摩尔折射率: 126.5187 cm^3
• 极化性: 49.04716 Å^3
• 极化表面积: 143.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false
• Acid pKa: 2.2727842
• 质子受体: 9

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds