2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 184565
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C1N(C[C@@H]2CCCN3[C@@H]2CCCC3)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c21-17-14-7-1-2-8-15(14)18(22)20(17)12-13-6-5-11-19-10-4-3-9-16(13)19/h1-2,7-8,13,16H,3-6,9-12H2/t13-,16+/m0/s1
• InChIKey: IJHKXSCEURLJGJ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]isoindole-1,3-dione

登记号

• PubChem SID: 164240475
• PubChem CID: 11872807

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8521322
• LogD (pH = 7.4): 0.73426586
• Log P: 2.356196
• 摩尔折射率: 86.194 cm^3
• 极化性: 32.610535 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