ethyl 2',3'-dioxo-3',6'-dihydro-2'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carboxylate

• ChemBase编号: 193925
• 分子式: C19H19NO4
• 平均质量: 325.35846
• 单一同位素质量: 325.13140809
• SMILES: N12C(=C(C(=O)C1=O)C(=O)OCC)c1c(CC32CCCC3)cccc1
• Canonical SMILES: CCOC(=O)C1=C2c3ccccc3CC3(N2C(=O)C1=O)CCCC3
• InChI: InChI=1S/C19H19NO4/c1-2-24-18(23)14-15-13-8-4-3-7-12(13)11-19(9-5-6-10-19)20(15)17(22)16(14)21/h3-4,7-8H,2,5-6,9-11H2,1H3
• InChIKey: YABSGFOOVSWPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2',3'-dioxo-3',6'-dihydro-2'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carboxylate
• IUPAC传统名: ethyl 2',3'-dioxo-6'H-spiro[cyclopentane-1,5'-pyrrolo[2,1-a]isoquinoline]-1'-carboxylate

登记号

• PubChem SID: 164249835
• PubChem CID: 1798159

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.942084
• LogD (pH = 7.4): 2.942084
• Log P: 2.942084
• 摩尔折射率: 88.8569 cm^3
• 极化性: 33.96725 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 3
• 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