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

• ChemBase编号: 184705
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1c(cc(cc1)C)OC)C
• Canonical SMILES: COc1cc(C)ccc1C1N(C)C(=O)N[C@@H]2[C@H]1C(C)NC(=O)N2C
• InChI: InChI=1S/C17H24N4O3/c1-9-6-7-11(12(8-9)24-5)14-13-10(2)18-16(22)21(4)15(13)19-17(23)20(14)3/h6-8,10,13-15H,1-5H3,(H,18,22)(H,19,23)/t10?,13-,14?,15-/m0/s1
• InChIKey: NAWGKDIMLGSLRQ-GOVRHWKRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240615
• PubChem CID: 16396061

理论计算性质

• Acid pKa: 13.204772
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1659497
• LogD (pH = 7.4): 1.1659491
• Log P: 1.1659497
• 摩尔折射率: 89.2594 cm^3
• 极化性: 34.448982 Å^3
• 极化表面积: 73.91 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

• 简要说明: 2 Isomers (5:4)
• 分类: Derivatives & analogs of Natural Compounds