2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 188393
• 分子式: C14H21NO4S
• 平均质量: 299.38584
• 单一同位素质量: 299.11912916
• SMILES: C1(=CNC(C(=O)O)CCSC)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: CSCCC(C(=O)O)NC=C1C(=O)CC(CC1=O)(C)C
• InChI: InChI=1S/C14H21NO4S/c1-14(2)6-11(16)9(12(17)7-14)8-15-10(13(18)19)4-5-20-3/h8,10,15H,4-7H2,1-3H3,(H,18,19)
• InChIKey: RSQPEUUFNJWCFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164244303
• PubChem CID: 2834650

理论计算性质

• Acid pKa: 4.2165637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45940837
• LogD (pH = 7.4): -1.2596823
• Log P: 1.7624477
• 摩尔折射率: 78.4192 cm^3
• 极化性: 30.449415 Å^3
• 极化表面积: 83.47 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: Derivatives & analogs of Natural Compounds