6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one

• ChemBase编号: 189601
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: C1(=O)c2c(cc(c(c2)OC)OC)CC2(N1)CCCC2
• Canonical SMILES: COc1cc2CC3(CCCC3)NC(=O)c2cc1OC
• InChI: InChI=1S/C15H19NO3/c1-18-12-7-10-9-15(5-3-4-6-15)16-14(17)11(10)8-13(12)19-2/h7-8H,3-6,9H2,1-2H3,(H,16,17)
• InChIKey: CXANDSJCNPCTIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-one
• IUPAC传统名: 6',7'-dimethoxy-2',4'-dihydrospiro[cyclopentane-1,3'-isoquinoline]-1'-one

登记号

• PubChem SID: 164245511
• PubChem CID: 765455

理论计算性质

• Acid pKa: 14.680019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0505772
• LogD (pH = 7.4): 2.0505786
• Log P: 2.0505788
• 摩尔折射率: 72.5719 cm^3
• 极化性: 27.79421 Å^3
• 极化表面积: 47.56 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