2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-5-methylcyclohexane-1,3-dione

• ChemBase编号: 192266
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: C\1(=C\2/NC(Cc3c2cccc3)(C)C)/C(=O)CC(CC1=O)C
• Canonical SMILES: CC1CC(=O)/C(=C/2\NC(C)(C)Cc3c2cccc3)/C(=O)C1
• InChI: InChI=1S/C18H21NO2/c1-11-8-14(20)16(15(21)9-11)17-13-7-5-4-6-12(13)10-18(2,3)19-17/h4-7,11,19H,8-10H2,1-3H3/b17-16-
• InChIKey: XXUHMDXLDNQBFJ-MSUUIHNZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene)-5-methylcyclohexane-1,3-dione
• IUPAC传统名: 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-5-methylcyclohexane-1,3-dione

登记号

• PubChem SID: 164248176
• PubChem CID: 906135

理论计算性质

• Acid pKa: 18.619658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9412615
• LogD (pH = 7.4): 2.9412694
• Log P: 2.9412694
• 摩尔折射率: 84.3266 cm^3
• 极化性: 31.999256 Å^3
• 极化表面积: 46.17 Å^2
• 可自由旋转的化学键: 0
• 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