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

• ChemBase编号: 186287
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1cc(O)ccc1)C
• Canonical SMILES: CC1NC(=O)N([C@H]2[C@@H]1C(c1cccc(c1)O)N(C)C(=O)N2)C
• InChI: InChI=1S/C15H20N4O3/c1-8-11-12(9-5-4-6-10(20)7-9)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13,20H,1-3H3,(H,16,21)(H,17,22)/t8?,11-,12?,13-/m0/s1
• InChIKey: OYYQTTDHEHANDY-KZMNGDFJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242197
• PubChem CID: 16396540

理论计算性质

• Acid pKa: 9.402264
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.5827222
• LogD (pH = 7.4): 0.57849497
• Log P: 0.58277637
• 摩尔折射率: 79.7359 cm^3
• 极化性: 30.788723 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 1
• 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