2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-hydroxybutanoic acid

• ChemBase编号: 198518
• 分子式: C11H15N3O6
• 平均质量: 285.2533
• 单一同位素质量: 285.09608522
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)O)C(O)C)C1=O)C)C
• Canonical SMILES: CC(C(C(=O)O)NC=C1C(=O)N(C)C(=O)N(C1=O)C)O
• InChI: InChI=1S/C11H15N3O6/c1-5(15)7(10(18)19)12-4-6-8(16)13(2)11(20)14(3)9(6)17/h4-5,7,12,15H,1-3H3,(H,18,19)
• InChIKey: UHALAISALPCEAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-hydroxybutanoic acid
• IUPAC传统名: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-3-hydroxybutanoic acid

登记号

• PubChem SID: 164254428
• PubChem CID: 5839520

理论计算性质

• Acid pKa: 3.7375507
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5135295
• LogD (pH = 7.4): -5.0409446
• Log P: -1.7509837
• 摩尔折射率: 65.0969 cm^3
• 极化性: 25.087242 Å^3
• 极化表面积: 127.25 Å^2
• 可自由旋转的化学键: 4
• 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