(11aR)-2-[2-(4-methoxyphenyl)ethyl]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

• ChemBase编号: 191478
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N12[C@@H](C(=O)N(CC1=O)CCc1ccc(cc1)OC)Cc1c(C2)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H22N2O3/c1-26-18-8-6-15(7-9-18)10-11-22-14-20(24)23-13-17-5-3-2-4-16(17)12-19(23)21(22)25/h2-9,19H,10-14H2,1H3/t19-/m1/s1
• InChIKey: DAQZAPRPEFOALM-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (11aR)-2-[2-(4-methoxyphenyl)ethyl]-1H,2H,3H,4H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione
• IUPAC传统名: (11aR)-2-[2-(4-methoxyphenyl)ethyl]-3H,6H,11H,11aH-piperazino[1,2-b]isoquinoline-1,4-dione

登记号

• PubChem SID: 164247388
• PubChem CID: 11874212

理论计算性质

• Acid pKa: 18.727564
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0685666
• LogD (pH = 7.4): 2.0685666
• Log P: 2.0685666
• 摩尔折射率: 98.8987 cm^3
• 极化性: 38.12466 Å^3
• 极化表面积: 49.85 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