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

• ChemBase编号: 193288
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H20N2O4/c1-25-17-8-7-13(9-18(17)26-2)11-22-19(23)16-10-14-5-3-4-6-15(14)12-21(16)20(22)24/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
• InChIKey: UJVVOGDQRRQVMU-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249198
• PubChem CID: 7082299

理论计算性质

• Acid pKa: 15.0228
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.38258
• LogD (pH = 7.4): 2.38258
• Log P: 2.38258
• 摩尔折射率: 96.046 cm^3
• 极化性: 36.971848 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 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