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

• ChemBase编号: 184527
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1cc(c(cc1)O)OC)C
• Canonical SMILES: COc1cc(ccc1O)C1N(C)C(=O)N[C@@H]2[C@H]1C(C)NC(=O)N2C
• InChI: InChI=1S/C16H22N4O4/c1-8-12-13(9-5-6-10(21)11(7-9)24-4)19(2)16(23)18-14(12)20(3)15(22)17-8/h5-8,12-14,21H,1-4H3,(H,17,22)(H,18,23)/t8?,12-,13?,14-/m0/s1
• InChIKey: MARUVGFEWOBMAJ-KKSVWWKLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240437
• PubChem CID: 16396001

理论计算性质

• LogD (pH = 7.4): 0.38539973
• Log P: 0.38669223
• 摩尔折射率: 86.1991 cm^3
• 极化性: 33.336273 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.923801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.38667592

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds