(4aS,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

• ChemBase编号: 190280
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1([C@H]2N(C(=O)N(C([C@H]2C(N(C1=O)C)c1cc(c(cc1)O)OC)C)C)C)C
• Canonical SMILES: COc1cc(ccc1O)C1N(C)C(=O)N([C@@H]2[C@H]1C(C)N(C)C(=O)N2C)C
• InChI: InChI=1S/C18H26N4O4/c1-10-14-15(11-7-8-12(23)13(9-11)26-6)20(3)18(25)22(5)16(14)21(4)17(24)19(10)2/h7-10,14-16,23H,1-6H3/t10?,14-,15?,16+/m0/s1
• InChIKey: DBLJYIVEHBFBMD-KLQMRPPKSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC传统名: (4aS,8aR)-4-(4-hydroxy-3-methoxyphenyl)-1,3,5,6,8-pentamethyl-tetrahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

登记号

• PubChem SID: 164246190
• PubChem CID: 16397484

理论计算性质

• Acid pKa: 9.924234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85784966
• LogD (pH = 7.4): 0.85657465
• Log P: 0.857866
• 摩尔折射率: 95.9925 cm^3
• 极化性: 36.996902 Å^3
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds