(4aR,8aS)-4-methyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

• ChemBase编号: 185801
• 分子式: C7H12N4O2
• 平均质量: 184.19578
• 单一同位素质量: 184.09602564
• SMILES: [C@@H]12NC(=O)NC([C@H]2CNC(=O)N1)C
• Canonical SMILES: O=C1NC[C@H]2[C@@H](N1)NC(=O)NC2C
• InChI: InChI=1S/C7H12N4O2/c1-3-4-2-8-6(12)10-5(4)11-7(13)9-3/h3-5H,2H2,1H3,(H2,8,10,12)(H2,9,11,13)/t3?,4-,5+/m1/s1
• InChIKey: CJNSZGMXFQQMOV-KSFOROOFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-4-methyl-decahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione
• IUPAC传统名: (4aR,8aS)-4-methyl-octahydro-[1,3]diazino[4,5-d]pyrimidine-2,7-dione

登记号

• PubChem SID: 164241711
• PubChem CID: 16396385

理论计算性质

• Acid pKa: 12.9113245
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): -1.3954982
• LogD (pH = 7.4): -1.3954993
• Log P: -1.3954982
• 摩尔折射率: 43.6788 cm^3
• 极化性: 16.996117 Å^3
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 0
• 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