4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 706315
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: C1(C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1CC(=O)OC21CCCC2
• InChI: InChI=1S/C20H25NO5/c1-24-16-9-13-5-8-21(12-14(13)10-17(16)25-2)19(23)15-11-18(22)26-20(15)6-3-4-7-20/h9-10,15H,3-8,11-12H2,1-2H3
• InChIKey: JZAXMDDOPNOSPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.226181
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8961024
• LogD (pH = 7.4): 1.8961024
• Log P: 1.8961024
• 摩尔折射率: 95.161 cm^3
• 极化性: 37.280407 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 3