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

• ChemBase编号: 201024
• 分子式: C12H17N3O6S
• 平均质量: 331.34488
• 单一同位素质量: 331.08380628
• SMILES: N1(C(=O)N(C(=O)C(=CNC(C(=O)O)CCS(=O)C)C1=O)C)C
• Canonical SMILES: CS(=O)CCC(C(=O)O)NC=C1C(=O)N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C12H17N3O6S/c1-14-9(16)7(10(17)15(2)12(14)20)6-13-8(11(18)19)4-5-22(3)21/h6,8,13H,4-5H2,1-3H3,(H,18,19)
• InChIKey: YNKAVFKHRJTFFQ-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}-4-methanesulfinylbutanoic acid
• IUPAC传统名: 2-{[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]amino}-4-methanesulfinylbutanoic acid

登记号

• PubChem SID: 164256934
• PubChem CID: 5772789

理论计算性质

• Acid pKa: 3.6002104
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7398744
• LogD (pH = 7.4): -6.187672
• Log P: -2.8446984
• 摩尔折射率: 77.9798 cm^3
• 极化性: 29.892496 Å^3
• 极化表面积: 124.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds