(10aS)-2-(4-acetylphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase编号: 192861
• 分子式: C19H16N2O3
• 平均质量: 320.34194
• 单一同位素质量: 320.11609238
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H16N2O3/c1-12(22)13-6-8-16(9-7-13)21-18(23)17-10-14-4-2-3-5-15(14)11-20(17)19(21)24/h2-9,17H,10-11H2,1H3/t17-/m0/s1
• InChIKey: FTMZRHJESZBIQR-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (10aS)-2-(4-acetylphenyl)-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC传统名: (10aS)-2-(4-acetylphenyl)-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

登记号

• PubChem SID: 164248771
• PubChem CID: 7082087

理论计算性质

• Acid pKa: 13.129705
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1890554
• LogD (pH = 7.4): 2.1890547
• Log P: 2.1890554
• 摩尔折射率: 88.6874 cm^3
• 极化性: 33.804058 Å^3
• 极化表面积: 57.69 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