methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate

• ChemBase编号: 120087
• 分子式: C10H15NO3
• 平均质量: 197.231
• 单一同位素质量: 197.10519335
• SMILES: C1(C(=O)C=C(CC1(C)C)N)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)C=C(CC1(C)C)N
• InChI: InChI=1S/C10H15NO3/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h4,8H,5,11H2,1-3H3
• InChIKey: SISFQHIHRUPQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• IUPAC传统名: methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylate
• 别名: methyl 4-amino-6,6-dimethyl-2-oxocyclohex-3-enecarboxylate

登记号

• PubChem SID: 162214440
• PubChem CID: 10976427

理论计算性质

• Acid pKa: 10.444007
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51661664
• LogD (pH = 7.4): 0.71933264
• Log P: 0.48972163
• 摩尔折射率: 53.129 cm^3
• 极化性: 20.185072 Å^3
• 极化表面积: 69.39 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

• 分类: Derivatives & analogs of Natural Compounds