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

• ChemBase编号: 191829
• 分子式: C19H17FN2O2
• 平均质量: 324.3488832
• 单一同位素质量: 324.12740601
• SMILES: N12[C@@H](C(=O)N(CC1=O)Cc1ccc(F)cc1)Cc1c(C2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C19H17FN2O2/c20-16-7-5-13(6-8-16)10-21-12-18(23)22-11-15-4-2-1-3-14(15)9-17(22)19(21)24/h1-8,17H,9-12H2/t17-/m1/s1
• InChIKey: AKALKJDMXCVYDE-QGZVFWFLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247739
• PubChem CID: 7081405

理论计算性质

• Acid pKa: 18.692076
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0802786
• LogD (pH = 7.4): 2.0802786
• Log P: 2.0802786
• 摩尔折射率: 87.8969 cm^3
• 极化性: 33.433266 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