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

• ChemBase编号: 205392
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H22N2O4/c1-26-18-8-7-14(11-19(18)27-2)9-10-22-20(24)17-12-15-5-3-4-6-16(15)13-23(17)21(22)25/h3-8,11,17H,9-10,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: AEVLGUUMRHDJHT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261302
• PubChem CID: 7091881

理论计算性质

• Acid pKa: 15.031233
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6712413
• LogD (pH = 7.4): 2.6712413
• Log P: 2.6712413
• 摩尔折射率: 100.801 cm^3
• 极化性: 38.811764 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 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