5'-[1,3-dimethyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-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: 194121
• 分子式: C26H28N4O9
• 平均质量: 540.52192
• 单一同位素质量: 540.1856285
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1(C(=O)N(C(=O)N(C1=O)C)C)CC=C)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: C=CCC1(C(=O)N(C)C(=O)N(C1=O)C)C1c2c(CCC31C(=O)N(C)C(=O)N(C3=O)C)cc1c(c2OC)OCO1
• InChI: InChI=1S/C26H28N4O9/c1-7-9-25(19(31)27(2)23(35)28(3)20(25)32)18-15-13(11-14-16(17(15)37-6)39-12-38-14)8-10-26(18)21(33)29(4)24(36)30(5)22(26)34/h7,11,18H,1,8-10,12H2,2-6H3
• InChIKey: ZYPNJXVPAOPRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-[1,3-dimethyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-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: 5'-[1,3-dimethyl-2,4,6-trioxo-5-(prop-2-en-1-yl)-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: 164250031
• PubChem CID: 3709942

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.1635548
• LogD (pH = 7.4): 1.1635548
• Log P: 1.1635548
• 摩尔折射率: 132.643 cm^3
• 极化性: 51.25866 Å^3
• 极化表面积: 143.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds