methyl 3-{6,7-dimethoxy-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane]-2-yl}propanoate

• ChemBase编号: 181896
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: c12c(cc(c(c2)OC)OC)CN(CC21CCOCC2)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1Cc2cc(OC)c(cc2C2(C1)CCOCC2)OC
• InChI: InChI=1S/C19H27NO5/c1-22-16-10-14-12-20(7-4-18(21)24-3)13-19(5-8-25-9-6-19)15(14)11-17(16)23-2/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: OGWCBRZIBAPQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{6,7-dimethoxy-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane]-2-yl}propanoate
• IUPAC传统名: methyl 3-{6,7-dimethoxy-1,3-dihydrospiro[isoquinoline-4,4'-oxane]-2-yl}propanoate

登记号

• PubChem SID: 164237806
• PubChem CID: 927816

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.008946
• LogD (pH = 7.4): 0.7504237
• Log P: 1.420536
• 摩尔折射率: 94.8088 cm^3
• 极化性: 37.082623 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds