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

• ChemBase编号: 192791
• 分子式: C20H20N2O2
• 平均质量: 320.385
• 单一同位素质量: 320.15247789
• SMILES: N12[C@@H](C(=O)N(CC1=O)Cc1ccc(cc1)C)Cc1c(C2)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H20N2O2/c1-14-6-8-15(9-7-14)11-21-13-19(23)22-12-17-5-3-2-4-16(17)10-18(22)20(21)24/h2-9,18H,10-13H2,1H3/t18-/m1/s1
• InChIKey: HNIJJDPJJTZIKI-GOSISDBHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248701
• PubChem CID: 6545297

理论计算性质

• Acid pKa: 18.692076
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.450998
• LogD (pH = 7.4): 2.450998
• Log P: 2.450998
• 摩尔折射率: 92.7217 cm^3
• 极化性: 35.528545 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 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