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

• ChemBase编号: 186111
• 分子式: C10H18N4O2
• 平均质量: 226.27552
• 单一同位素质量: 226.14297584
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)C)C
• Canonical SMILES: CC1NC(=O)N([C@H]2[C@@H]1C(C)N(C(=O)N2)C)C
• InChI: InChI=1S/C10H18N4O2/c1-5-7-6(2)13(3)10(16)12-8(7)14(4)9(15)11-5/h5-8H,1-4H3,(H,11,15)(H,12,16)/t5?,6?,7-,8-/m0/s1
• InChIKey: FGSNPKZCESFAGK-GHNGIAPOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-1,4,5,6-tetramethyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC传统名: (4aS,8aS)-1,4,5,6-tetramethyl-hexahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

登记号

• PubChem SID: 164242021
• PubChem CID: 16396474

理论计算性质

• Acid pKa: 13.372947
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.51382995
• LogD (pH = 7.4): -0.51383036
• Log P: -0.51382995
• 摩尔折射率: 57.891 cm^3
• 极化性: 22.45815 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 0
• 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