2-butanoyl-5,5-dimethyl-3-(methylamino)cyclohex-2-en-1-one

• ChemBase编号: 185245
• 分子式: C13H21NO2
• 平均质量: 223.31134
• 单一同位素质量: 223.15722892
• SMILES: C1(=C(CC(CC1=O)(C)C)NC)C(=O)CCC
• Canonical SMILES: CCCC(=O)C1=C(NC)CC(CC1=O)(C)C
• InChI: InChI=1S/C13H21NO2/c1-5-6-10(15)12-9(14-4)7-13(2,3)8-11(12)16/h14H,5-8H2,1-4H3
• InChIKey: JIQMZZFJIHBPPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butanoyl-5,5-dimethyl-3-(methylamino)cyclohex-2-en-1-one
• IUPAC传统名: 2-butanoyl-5,5-dimethyl-3-(methylamino)cyclohex-2-en-1-one

登记号

• PubChem SID: 164241155
• PubChem CID: 3116050

理论计算性质

• Acid pKa: 19.342274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1036677
• LogD (pH = 7.4): 2.1037018
• Log P: 2.1037023
• 摩尔折射率: 65.6961 cm^3
• 极化性: 24.982977 Å^3
• 极化表面积: 46.17 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: Rare Derivatives of Natural Compounds