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

• ChemBase编号: 187675
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [C@H]12NC(=O)N(C([C@@H]2C(NC(=O)N1C)C)c1ccc([N+](=O)[O-])cc1)C
• Canonical SMILES: CC1NC(=O)N([C@H]2[C@@H]1C(c1ccc(cc1)[N+](=O)[O-])N(C)C(=O)N2)C
• InChI: InChI=1S/C15H19N5O4/c1-8-11-12(9-4-6-10(7-5-9)20(23)24)18(2)15(22)17-13(11)19(3)14(21)16-8/h4-8,11-13H,1-3H3,(H,16,21)(H,17,22)/t8?,11-,12?,13-/m0/s1
• InChIKey: ZCWQWKGQGKOVJR-KZMNGDFJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243585
• PubChem CID: 16396877

理论计算性质

• Acid pKa: 12.554988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8181198
• LogD (pH = 7.4): 0.81811714
• Log P: 0.8181199
• 摩尔折射率: 85.0797 cm^3
• 极化性: 32.11567 Å^3
• 极化表面积: 110.5 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: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds