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

• ChemBase编号: 189865
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C1N(C)C(=O)N[C@@H]2[C@H]1C(C)NC(=O)N2C
• InChI: InChI=1S/C18H26N4O5/c1-9-13-14(10-7-11(25-4)15(27-6)12(8-10)26-5)21(2)18(24)20-16(13)22(3)17(23)19-9/h7-9,13-14,16H,1-6H3,(H,19,23)(H,20,24)/t9?,13-,14?,16-/m0/s1
• InChIKey: XVKOVXCOQLTEBC-HSJFHFESSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245775
• PubChem CID: 16397373

理论计算性质

• LogD (pH = 7.4): 0.2739731
• Log P: 0.2739745
• 摩尔折射率: 97.1446 cm^3
• 极化性: 37.783188 Å^3
• 极化表面积: 92.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.853119
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27397448

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds