5'-{5-[(dimethylamino)methyl]-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: 195013
• 分子式: C26H31N5O9
• 平均质量: 557.55244
• 单一同位素质量: 557.2121776
• SMILES: C12(C(=O)N(C(=O)N(C1=O)C)C)C(C1(C(=O)N(C(=O)N(C1=O)C)C)CN(C)C)c1c(c3c(cc1CC2)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(C1(CC2)C(=O)N(C)C(=O)N(C1=O)C)C1(CN(C)C)C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C26H31N5O9/c1-27(2)11-26(21(34)30(5)24(37)31(6)22(26)35)18-15-13(10-14-16(17(15)38-7)40-12-39-14)8-9-25(18)19(32)28(3)23(36)29(4)20(25)33/h10,18H,8-9,11-12H2,1-7H3
• InChIKey: AFDDXAYNXRNNEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-{5-[(dimethylamino)methyl]-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: (3r)-5'-{5-[(dimethylamino)methyl]-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: 164250923
• PubChem CID: 3822371

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): -3.0736437
• LogD (pH = 7.4): -1.394341
• Log P: 0.006380811
• 摩尔折射率: 136.8984 cm^3
• 极化性: 53.037716 Å^3
• 极化表面积: 146.31 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