7'-{1,3-dimethyl-2,4,6-trioxo-5-[2-(pyridin-4-yl)ethyl]-1,3-diazinan-5-yl}-9'-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: 215356
• 分子式: C30H31N5O9
• 平均质量: 605.59524
• 单一同位素质量: 605.2121776
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1(C(=O)N(C(=O)N(C1=O)C)C)CCc1ccncc1)Cc1c(C2)cc2c(c1OC)OCO2
• Canonical SMILES: COc1c2CC(C3(CCc4ccncc4)C(=O)N(C)C(=O)N(C3=O)C)C3(Cc2cc2c1OCO2)C(=O)N(C)C(=O)N(C3=O)C
• InChI: InChI=1S/C30H31N5O9/c1-32-23(36)29(24(37)33(2)27(32)40,9-6-16-7-10-31-11-8-16)20-13-18-17(12-19-22(21(18)42-5)44-15-43-19)14-30(20)25(38)34(3)28(41)35(4)26(30)39/h7-8,10-12,20H,6,9,13-15H2,1-5H3
• InChIKey: OUVPTWDPFATDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7'-{1,3-dimethyl-2,4,6-trioxo-5-[2-(pyridin-4-yl)ethyl]-1,3-diazinan-5-yl}-9'-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: 7'-{1,3-dimethyl-2,4,6-trioxo-5-[2-(pyridin-4-yl)ethyl]-1,3-diazinan-5-yl}-9'-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: 164271266
• PubChem CID: 16405957

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 1.2669743
• LogD (pH = 7.4): 1.381931
• Log P: 1.3836743
• 摩尔折射率: 150.537 cm^3
• 极化性: 58.322994 Å^3
• 极化表面积: 155.96 Å^2
• 可自由旋转的化学键: 5
• 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