5'-(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-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: 192729
• 分子式: C23H24N4O9
• 平均质量: 500.45806
• 单一同位素质量: 500.15432837
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(c1c(n(c(=O)n(c1=O)C)C)O)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(c1c(O)n(C)c(=O)n(c1=O)C)C1(CC2)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C23H24N4O9/c1-24-17(28)13(18(29)25(2)21(24)32)14-12-10(8-11-15(16(12)34-5)36-9-35-11)6-7-23(14)19(30)26(3)22(33)27(4)20(23)31/h8,14,28H,6-7,9H2,1-5H3
• InChIKey: KSURCRMUPGPGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-(6-hydroxy-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-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: 5'-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-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: 164248639
• PubChem CID: 3768369

理论计算性质

• Acid pKa: 6.496271
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.38496894
• LogD (pH = 7.4): -0.5270945
• Log P: 0.426689
• 摩尔折射率: 129.9515 cm^3
• 极化性: 46.332615 Å^3
• 极化表面积: 146.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Tautomers & Diastereomers
• 分类: Rare Derivatives of Natural Compounds