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

• ChemBase编号: 192959
• 分子式: C18H16N2O2
• 平均质量: 292.33184
• 单一同位素质量: 292.12117776
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C18H16N2O2/c1-12-5-4-8-15(9-12)20-17(21)16-10-13-6-2-3-7-14(13)11-19(16)18(20)22/h2-9,16H,10-11H2,1H3/t16-/m0/s1
• InChIKey: NIIVEORAPFZZME-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248869
• PubChem CID: 7082118

理论计算性质

• Acid pKa: 13.131468
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1448295
• LogD (pH = 7.4): 3.1448286
• Log P: 3.1448295
• 摩尔折射率: 83.3258 cm^3
• 极化性: 31.82816 Å^3
• 极化表面积: 40.62 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: Derivatives & analogs of Natural Compounds