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

• ChemBase编号: 213700
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCc1ccccc1
• Canonical SMILES: O=C1N2Cc3ccccc3C[C@H]2C(=O)N1CCc1ccccc1
• InChI: InChI=1S/C19H18N2O2/c22-18-17-12-15-8-4-5-9-16(15)13-21(17)19(23)20(18)11-10-14-6-2-1-3-7-14/h1-9,17H,10-13H2/t17-/m0/s1
• InChIKey: QSFUEWPAOOSQPR-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269610
• PubChem CID: 7096589

理论计算性质

• Acid pKa: 15.031233
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.986584
• LogD (pH = 7.4): 2.986584
• Log P: 2.986584
• 摩尔折射率: 87.8746 cm^3
• 极化性: 33.76586 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 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