(3S)-3-ethyl-3-methyl-2H,3H,5H-imidazo[2,1-a]isoindole-2,5-dione

• ChemBase编号: 181519
• 分子式: C13H12N2O2
• 平均质量: 228.24658
• 单一同位素质量: 228.08987763
• SMILES: N12C(=NC(=O)[C@@]2(CC)C)c2c(C1=O)cccc2
• Canonical SMILES: CC[C@@]1(C)C(=O)N=C2N1C(=O)c1c2cccc1
• InChI: InChI=1S/C13H12N2O2/c1-3-13(2)12(17)14-10-8-6-4-5-7-9(8)11(16)15(10)13/h4-7H,3H2,1-2H3/t13-/m0/s1
• InChIKey: BOINSNOEPCWAMQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-3-methyl-2H,3H,5H-imidazo[2,1-a]isoindole-2,5-dione
• IUPAC传统名: (3S)-3-ethyl-3-methylimidazo[2,1-a]isoindole-2,5-dione

登记号

• PubChem SID: 164237429
• PubChem CID: 6990127

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.691647
• LogD (pH = 7.4): 1.6916472
• Log P: 1.6916472
• 摩尔折射率: 62.8066 cm^3
• 极化性: 23.550121 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 1
• 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